1,2,3-trichloro-5-(trichloromethyl)benzene (CED0175714)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:39 UTC

Update Date

2026-08-23 23:08:52 UTC

Accession Number

CHEM044683

Identification

Common Name

1,2,3-trichloro-5-(trichloromethyl)benzene

Class

Small Molecule

Description

1,2,3-trichloro-5-(trichloromethyl)benzene belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C7H2Cl6 and an average molecular weight of 298.79 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₂Cl₆

Average Molecular Mass

298.790 g/mol

Monoisotopic Mass

295.829 g/mol

CAS Registry Number

66682-07-3

IUPAC Name

1,2,3-trichloro-5-(trichloromethyl)benzene

Traditional Name

1,2,3-trichloro-5-(trichloromethyl)benzene

SMILES

ClC1=CC(=CC(Cl)=C1Cl)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C7H2Cl6/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

InChI Key

FJDGZZBUUIWPAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00023 g/L	ALOGPS
logP	5.59	ALOGPS
logP	5.28	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.95 m³·mol⁻¹	ChemAxon
Polarizability	23.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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	splash10-0002-0090000000-bdeb9ae0a69015396959	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-d0e643913690135cb5d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-610a657252bd108f457c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-69e986b600baa11f10c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-0b00a38a52b86cd5286b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-90d1fde88c599e0dafc2	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
931.0	Log mg/kg	[520:1700]	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

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	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	4651.02
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	4156.14
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	3305.79
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	5489.15
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	3970.47
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	4307.32
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	2583.11
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	5508.46
Click to view 3D structure	Aryl hydrocarbon receptor	P35869	Humans	Predicted (SEA)	744.239
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	6638.05
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4558.77
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5040.19
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	1136.91
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	1230.56
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	4651.65
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4425.65
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4703.81
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	3302.52
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	2967.53
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	4013.91
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7318.14
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7247.22
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3321.2
Click to view 3D structure	Thromboxane-A synthase	P24557	Humans	Predicted (SEA)	2199.47
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	6770.47