Benzene (CED0000005)

Record Information

Version

1.0

Creation Date

2009-03-06 18:57:54 UTC

Update Date

2026-03-31 17:59:12 UTC

Accession Number

CHEM000005

Identification

Common Name

Benzene

Class

Small Molecule

Description

Benzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This exogenous liquid has the formula C6H6 and an average molecular weight of 78.11 g/mol. It is used as an industrial solvent (PMC10882674, PMC12194056, PMC7113555, PMC8268828), a non-polar chemical solvent, and as non-motive propellants (blowing agents). Additionally, it serves as a biomarker (PMC4009073). In plastics, benzene is used in Polyamide, High-Density Polyethylene, and Low-Density Polyethylene, and it is released from Polyethylene Terephthalate, Polystyrene, and Polyvinyl Chloride. Benzene is an environmental contaminant found in aquatic systems and sediments, including seawater, freshwater, groundwater, and surface water, as well as in drinking water, tap water, and bottled water. It is released from 90 recorded sources, including household cleaning and consumer products, food processing, building and construction materials, and electrical and electronic equipment. Exposure occurs through touch, oral routes, inhalation (PMC4009073, PMC8333051), and smoking (PMC12228674). It is detected in the skin, liver, lymphocyte, and bone marrow. Biologically, benzene acts as a carcinogenic agent and endocrine disruptor (PMC12561042). It targets various proteins; binding to albumin and hemoglobin subunits alpha and beta leads to bone marrow cellularity and haematological cell count decreases, while binding to tubulin and histones causes protein damage. Binding to DNA-associated proteins produces mutagenic effects, and covalent binding to DNA may cause aneuploidy, chromosome translocations, mitotic recombination, and strand breakage. Health effects include dizziness (PMC6692397, PMC7486049, PMC9925107), nausea (PMC7486049), drowsiness (PMC9925107), inflammation (PMC10044447, PMC12681231), and hyperglycemia (PMC11579412). It is associated with aplastic anemia (PMC4009073), leukopenia (PMC6692397), anemia (PMC7562720), asthma (PMC11671006, PMC12337040, PMC7722407, PMC8215519), chest tightness (PMC9697938), and myocardial infarction (PMC9697938). It is linked to various cancers, including breast cancer (PMC11425761, PMC12327356, PMC13370602, PMC5581466), lung cancer (PMC10218431, PMC12989267, PMC6540346), angiosarcoma (PMC13370602), multiple myeloma (PMC10218431, PMC6681966), lymphoma (PMC10464772, PMC4422115), non-Hodgkin lymphoma (PMC6540346), and leukemia (PMC3017938, PMC4009073, PMC5161115, PMC11855917, PMC12259876, PMC2679013, PMC3009423, PMC3222998, PMC4030045, PMC4410235, PMC4422115, PMC5435304, PMC6540346), including childhood leukemia (PMC5161115, PMC8073871) and acute myeloid leukemia (PMC12259876, PMC6612563, PMC6540346).

Contaminant Type

Aromatic Hydrocarbon
Cigarette Toxin
Food Toxin
Gasoline Additive/Component
Household Toxin
Human Neurotoxin
Industrial Precursor/Intermediate
Industrial/Workplace Toxin
Metabolite
Natural Compound
Organic Compound
PMT
Pesticide
Pollutant
Solvent

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[6]Annulene	ChEBI
Benzen	ChEBI
Benzine	ChEBI
Benzol	ChEBI
Benzole	ChEBI
Bicarburet OF hydrogen	ChEBI
Coal naphtha	ChEBI
Cyclohexatriene	ChEBI
Mineral naphtha	ChEBI
Phene	ChEBI
Phenyl hydride	ChEBI
Pyrobenzol	ChEBI
Pyrobenzole	ChEBI
(6)Annulene	HMDB
Annulene	HMDB
Aromatic alkane	HMDB
Benzeen	HMDB
Benzin	HMDB
Benzinum	HMDB
Benzol 90	HMDB
Benzolene	HMDB
Benzolo	HMDB
Benzolum	HMDB
BNZ	HMDB
Carbon oil	HMDB
Fenzen	HMDB
Motor benzol	HMDB
Polystream	HMDB
RNG	HMDB
{[6]annulene}	HMDB

Chemical Formula

C₆H₆

Average Molecular Mass

78.112 g/mol

Monoisotopic Mass

78.047 g/mol

CAS Registry Number

71-43-2

IUPAC Name

benzene

Traditional Name

benzene

SMILES

C1=CC=CC=C1

InChI Identifier

InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key

UHOVQNZJYSORNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:16716 )
aromatic annulene (CHEBI:16716 )
an aromatic compound (BENZENE )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Bone Marrow
Liver
Lymphocyte
Skin

Applications

non-polar solvent

Biological Roles

Chemical Roles

Organoleptic Effects

Not Available

Physical Properties

State

Liquid

Appearance

Colorless liquid.

Experimental Properties

Property	Value
Melting Point	5.5°C
Boiling Point	80.1 °C
Solubility	1.79 mg/mL at 25°C [MAY,WE et al. (1983)]

Predicted Properties

Property	Value	Source
Water Solubility	1.11 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.97	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.06 m³·mol⁻¹	ChemAxon
Polarizability	8.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-004i-9000000000-70967112fec69784847c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-004i-9000000000-92ccc664b07cb6c56de9	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0fb9-9000000000-2aae37aac9f2a02d5e8b	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-004i-9100000000-11f8463e7c6286637b1b	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-004i-9000000000-70967112fec69784847c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-004i-9000000000-92ccc664b07cb6c56de9	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0fb9-9000000000-2aae37aac9f2a02d5e8b	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-004i-9100000000-11f8463e7c6286637b1b	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004i-9000000000-c5901591488019f3ac5d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-70967112fec69784847c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-92ccc664b07cb6c56de9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fb9-9000000000-2aae37aac9f2a02d5e8b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9100000000-11f8463e7c6286637b1b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-45ac36cbb443a00d6a17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-9cad19d98e6420c7b6a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-2dace4807cb04a7942de	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-b9df9bb9660e1fc49a7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-b9df9bb9660e1fc49a7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-b4ff542394722302be43	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fc58e0949de9ca4842ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fc58e0949de9ca4842ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fc58e0949de9ca4842ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-b961755486c61c33c1c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fb9-9000000000-9a8a4f7775597a0e167e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fd85b2b474c37c371a5a	Not Available	View Spectrum
MS	MS Spectrum	splash10-004i-9000000000-08f396d6cb4660e57caa	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

The toxic agents of benzene are its metabolites. Benzene is able increase its toxicity by inducing cytochrome P450 2E1, its main metabolic enzyme. Benzene's primary toxic effects are decreases in haematological cell counts and bone marrow cellularity. The decrease in blood cell count may be due to the binding of metabolites such as benzene oxide to the blood proteins albumin and haemoglobin. In the bone marrow, phenolic metabolites can be metabolized by bone marrow peroxidases to highly reactive semiquinone radicals and quinones that stimulate the production of reactive oxygen species. This and direct metabolite binding leads to damage to tubulin, histone proteins, and topoisomerase II. Some metabolites also exert mutagenic effects by inhibiting other DNA associated proteins, such as mitochondrial DNA polymerase and ribonucleotide reductase, as well as covalently binding to DNA itself, causing effects such as strand breakage, mitotic recombination, chromosome translocations, and aneuploidy. (21)

Carcinogenicity (IARC Classification)

1, carcinogenic to humans. (23)

Minimum Risk Level

Acute Inhalation: 0.009 ppm (22) Intermediate Inhalation: 0.006 ppm (22) Chronic Inhalation: 0.003 ppm (22) Chronic Oral: 0.0005 mg/kg/day (22)

Symptoms

Breathing benzene can cause drowsiness, dizziness, rapid heart rate, headaches, tremors, confusion, and unconsciousness. Ingestion can result in vomiting, irritation of the stomach, dizziness, sleepiness, convulsions, and rapid heart rate. (21)

Treatment

There is no known antidote for benzene and poisoning is first treated by preventing further exposure. If inhaled, respiratory assist may be necessary. If ingested, gastric lavage may be performed, or activated charcoal can be administered. (26)

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3306.0	mg/kg	Not Available	Rat	LD50	Oral	experimental	T14
340.0	mg/kg	Not Available	Mouse	LD50	Intraperitoneal	experimental	T14
9980.0	ppm	Not Available	Mouse	LC50	Inhalation	experimental	T14

Health Effects

Health Effect	Relationship	Direction	Reference
lung cancer	associated_with	increase	PMC10218431 , PMC12989267
lung cancer	associated_with	Not Available	PMC6540346
inflammation	associated_with	Not Available	PMC10044447 , PMC12681231
cancer	associated_with	Not Available	PMC10218431 , PMC12199832 , PMC12388048 , PMC13303702 , PMC13303702 , PMC13362530 , PMC2891118 , PMC3521879 , PMC3521879 , PMC4078580
drowsiness	associated_with	Not Available	PMC9925107
dizziness	associated_with	Not Available	PMC6692397 , PMC7486049 , PMC9925107
breast cancer	associated_with	Not Available	PMC11425761 , PMC11425761 , PMC11425761 , PMC11425761 , PMC12327356 , PMC13370602 , PMC5581466 , PMC5581466
breast cancer	associated_with	increase	PMC5581466
anemia	associated_with	increase	PMC7562720
multiple myeloma	associated_with	Not Available	PMC10218431 , PMC6681966
asthma	associated_with	increase	PMC11671006 , PMC12337040 , PMC7722407 , PMC8215519
stroke	associated_with	increase	PMC13008572
leukemia	associated_with	increase	PMC11855917 , PMC12259876 , PMC2679013 , PMC3009423 , PMC3222998 , PMC4030045 , PMC4410235 , PMC4422115 , PMC5435304 , PMC6540346
leukemia	associated_with	Not Available	PMC3017938 , PMC3017938 , PMC4009073 , PMC5161115
angiosarcoma	associated_with	increase	PMC13370602
lymphoma	associated_with	increase	PMC10464772 , PMC4422115
nausea	associated_with	Not Available	PMC7486049
myocardial infarction	associated_with	increase	PMC9697938
aplastic anemia	associated_with	Not Available	PMC4009073
hyperglycemia	associated_with	Not Available	PMC11579412 , PMC11579412
childhood leukemia	associated_with	Not Available	PMC5161115 , PMC5161115 , PMC8073871
acute myeloid leukemia	associated_with	increase	PMC12259876 , PMC6612563
acute myeloid leukemia	associated_with	Not Available	PMC6540346
non-Hodgkin lymphoma	associated_with	Not Available	PMC6540346
leukopenia	associated_with	Not Available	PMC6692397
chest tightness	associated_with	increase	PMC9697938
chronic lymphocytic leukemia	associated_with	increase	PMC10218431 , PMC10464772 , PMC6612563 , PMC6681966
myelodysplastic syndrome	associated_with	Not Available	PMC12377019
spina bifida	associated_with	Not Available	PMC4429479 , PMC4429479
rhinitis	associated_with	increase	PMC9697938 , PMC9697938

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
10	Insecticides	Agriculture & land management	Not Available
19	Indoor air	Air, dust & atmospheric transport	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
233	Brushes	Personal care & cosmetics	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
515	Discharge Tubes With Liquid Pool Cathodes	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
528	Microphones	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
534	Still Video Cameras	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
541	Agglomerated Sugar Products	Food, food processing & cookware	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
571	Coins	Household items	Not Available
572	Credit Card Holders	Household items	Not Available
577	Watch Chains	Household items	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
585	Canoes And Kayaks	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
594	Ship Hulls	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
627	Roulette Games	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
639	Degreasing Leather	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
641	Foam Dyeing	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
645	Inorganic Fibres	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
648	Nitro Dyes	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
654	Sleeve Links	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	7.16213
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3774.44
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	3037.05
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4843.93
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5452.4
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	1015.39
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	4088.56
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7605.87
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	2111.97
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	3884.99
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	6466.31
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	5350.11
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7425.03
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7684.89
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	6734.27
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	7011.02
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	6918.69
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7665.66
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7750.75
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	3322.99
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	3280.02
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	6812.2
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	1754.88
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	664.755
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7753.32
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Known	Not Available
Click to view 3D structure	DNA topoisomerase 2-alpha	P11388	Humans	Known	Benzene binding of DNA associated proteins leads to mutagenic effects. (L5)
Click to view 3D structure	DNA topoisomerase 2-beta	Q02880	Humans	Known	Benzene binding of DNA associated proteins leads to mutagenic effects. (L5)
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Known	Not Available
Click to view 3D structure	Gonadotropin-releasing hormone receptor	P30968	Humans	Known	Not Available
Click to view 3D structure	Hemoglobin subunit alpha	P69905	Humans	Known	The binding of metabolites such as benzene oxide to the blood proteins albumin and haemoglobin lead to decreases in haematological cell counts and bone marrow cellularity. (L5)
Click to view 3D structure	Hemoglobin subunit beta	P68871	Humans	Known	The binding of metabolites such as benzene oxide to the blood proteins albumin and haemoglobin lead to decreases in haematological cell counts and bone marrow cellularity. (L5)
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Known	Not Available
Click to view 3D structure	Histone H1.4	P10412	Humans	Known	Direct binding of histone leads to protein damage. (L5)
Click to view 3D structure	Histone H2B type 1-C/E/F/G/I	P62807	Humans	Known	Direct binding of histone leads to protein damage. (L5)
Click to view 3D structure	Tubulin-like protein alpha-4B	Q9H853	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Ribonucleoside-diphosphate reductase large subunit	P23921	Humans	Known	Benzene binding of DNA associated proteins leads to mutagenic effects. (L5)
Click to view 3D structure	Ribonucleoside-diphosphate reductase subunit M2	P31350	Humans	Known	Benzene binding of DNA associated proteins leads to mutagenic effects. (L5)
Click to view 3D structure	Ribonucleoside-diphosphate reductase subunit M2 B	Q7LG56	Humans	Known	Benzene binding of DNA associated proteins leads to mutagenic effects. (L5)
Click to view 3D structure	Albumin	P02768	Humans	Known	The binding of metabolites such as benzene oxide to the blood proteins albumin and haemoglobin lead to decreases in haematological cell counts and bone marrow cellularity. (L5)
Click to view 3D structure	Tubulin alpha-1A chain	Q71U36	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin alpha-1B chain	P68363	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin alpha-1C chain	Q9BQE3	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin alpha-3E chain	Q6PEY2	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin alpha-4A chain	P68366	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin alpha-8 chain	Q9NY65	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta chain	P07437	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-1 chain	Q9H4B7	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-2A chain	Q13885	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-2B chain	Q9BVA1	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-3 chain	Q13509	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-4A chain	P04350	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-4B chain	P68371	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin beta-6 chain	Q9BUF5	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin delta chain	Q9UJT1	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin epsilon chain	Q9UJT0	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)
Click to view 3D structure	Tubulin gamma-1 chain	P23258	Humans	Known	Direct binding of tubulin leads to protein damage. (L5)

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0001505

FooDB ID

FDB012843

Phenol Explorer ID

Not Available

KNApSAcK ID

C00033435

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

6285

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB01505

References

Synthesis Reference

Copisarow, Maurice; Long, Cyril N H. The Friedel-Crafts' reaction. II. Migration of halogen atoms in the benzene nucleus. Journal of the Chemical Society, Transactions (1921), 119 442-7.

MSDS

Link

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11684179

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11993966

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12857942

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=14677922

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15468289

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15935818

7. https://www.ncbi.nlm.nih.gov/pubmed/?term=16161967

8. https://www.ncbi.nlm.nih.gov/pubmed/?term=17373369

9. https://www.ncbi.nlm.nih.gov/pubmed/?term=18072742