Hexane, 1,6-dichloro- (CED0080742)

Record Information

Version

1.0

Creation Date

2016-05-19 03:30:33 UTC

Update Date

2026-08-23 05:45:01 UTC

Accession Number

CHEM010947

Identification

Common Name

Hexane, 1,6-dichloro-

Class

Small Molecule

Description

Hexane, 1,6-dichloro- is an organic compound with the chemical formula C6H12Cl2 and an average molecular weight of 155.06 g/mol. Hexane, 1,6-dichloro- belongs to the organochlorides, a class of organohalogen compounds within the organic compounds. This substance has been identified in or released from eight recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, radio transmission systems, and the manufacture of fixed capacitors. In the context of food, cookware, and food processing, it is found in the treatment of hops, the processing of meats, and fermentation processes for beer. Additionally, it has been recorded in soap detergents among household cleaning and consumer products, as well as in drinking water and water supply systems. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂Cl₂

Average Molecular Mass

155.060 g/mol

Monoisotopic Mass

154.032 g/mol

CAS Registry Number

2163-00-0

IUPAC Name

1,6-dichlorohexane

Traditional Name

hexane, 1,6-dichloro-

SMILES

ClCCCCCCCl

InChI Identifier

InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2

InChI Key

OVISMSJCKCDOPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.035 g/L	ALOGPS
logP	3.6	ALOGPS
logP	2.97	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.37 m³·mol⁻¹	ChemAxon
Polarizability	16.69 Å³	ChemAxon
Number of Rings	0	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0900000000-5da44a72e5d1039675db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2900000000-3e43d8c27f96d12ba0bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-51084a8da65ac12feac7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-ef08fe6fb529f1dc58fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uxr-0900000000-2461959bcc0010cfdd63	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9700000000-24b77634885da3743797	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
2470.0	Log mg/kg	[1400:4400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	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
563	Soap Detergents	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
645	Inorganic Fibres	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	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	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	25.3788
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	34.1758
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	7625.1
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	7737.51
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	143.632
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	7738.37
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	7606.02
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7766.39
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	7580.65
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	7648.37
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	7655.54
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	7657.87
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	2881.36
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	7728.56
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	7696.41
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	7715.64
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	7714.7
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	7743.51
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	173.059
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	103.072
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	35.5771
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	7684.73
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7763.44
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	7667.76
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	5873.8