Dinobuton (CED0029701)

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:25 UTC

Update Date

2026-08-19 06:28:36 UTC

Accession Number

CHEM008076

Identification

Common Name

Dinobuton

Class

Small Molecule

Description

Dinobuton is an organic compound with the chemical formula C14H18N2O7 and an average molecular weight of 326.31 g/mol. Dinobuton belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with 47 recorded sources from which it is found or released. Within the category of electrical and electronic equipment, it is linked to amplifiers, antennas, auxiliary devices, coils, adjustable resistors, and 25 additional sources. In building and construction, it is found in ceilings, floors, roofs, stairs and ramps, and sunshades awnings or outside screens, along with two other sources. Household cleaning and consumer products containing the compound include soap detergents, soap dispensers, bleaching agents, cigar cigarettes, and perfumes within detergents and soaps. Additionally, it is found in household items such as coins and badges. Dinobuton is also associated with food, food processing, and cookware, specifically in the processing of meats and the processing of fish.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Akrex	MeSH
Acrex	MeSH
Izophen	MeSH
Isophen	MeSH
Dinobuton	MeSH
2-(Butan-2-yl)-4,6-dinitrophenyl propan-2-yl carbonic acid	Generator

Chemical Formula

C₁₄H₁₈N₂O₇

Average Molecular Mass

326.305 g/mol

Monoisotopic Mass

326.111 g/mol

CAS Registry Number

973-21-7

IUPAC Name

2-(butan-2-yl)-4,6-dinitrophenyl propan-2-yl carbonate

Traditional Name

dinobuton

SMILES

CCC(C)C1=C(OC(=O)OC(C)C)C(=CC(=C1)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3

InChI Key

HDWLUGYOLUHEMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenylpropane
Phenoxy compound
Nitroaromatic compound
Carbonic acid diester
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:81914 )
Pesticides (C18721 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	3.33	ALOGPS
logP	4.54	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.17 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.42 m³·mol⁻¹	ChemAxon
Polarizability	31.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2009000000-6ddab7d13a9f9217a93a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w90-5019000000-d6104c0ed2c467e5945e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9010000000-ea2c140e286a16b9e9ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1009000000-1fb5dd15bcacd2bf0b7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-9016000000-424df30d2cc1e310654a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9020000000-4b8b8f21d1e3bdb393b7	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
128.0	Log mg/kg	[70:230]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
495	Ceilings	Building & Construction	Not Available
497	Floors	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
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	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
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
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
551	Processing Fish	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
570	Badges	Household items	Not Available
571	Coins	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
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
593	Nautical Instruments	Marine, shipping & aquaculture	Not Available
596	Acaricides	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
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	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
621	Chutes And Slides	Recreation & sports surfaces	Not Available
622	Game Accessories	Recreation & sports surfaces	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
627	Roulette Games	Recreation & sports surfaces	Not Available
629	Swings	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	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
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	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
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
656	Snap 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
663	Sanitary Equipment	Wastewater, sanitation & biosolids	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	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	969.301
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	1361.58
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	1364.0
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	34.3315
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2446.41
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	0.0778492
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	1.63483
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	10.7432
Click to view 3D structure	Metabotropic glutamate receptor 4	Q68EF4	Mus musculus	Predicted (SEA)	3.03612
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	Q13936	Humans	Predicted (SEA)	81.041
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	7.86277
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	733.495
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	520.889
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	217.433
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	4358.78
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1261.55
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	311.475
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	145.967
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	1367.97
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1142.67
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4062.02
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	269.28
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	636.962
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	1088.18
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q8BLA8	Mus musculus	Predicted (SEA)	25.301