ContaminantDB: 1,1-Ethanediol, 2,2,2-trichloro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:42:39 UTC

Update Date

2016-10-28 10:01:21 UTC

Accession Number

CHEM011659

Identification

Common Name

1,1-Ethanediol, 2,2,2-trichloro-

Class

Small Molecule

Description

A hypnotic and sedative used in the treatment of insomnia. The safety margin is too narrow for chloral hydrate to be used as a general anesthetic in humans, but it is commonly used for that purpose in animal experiments. It is no longer considered useful as an anti-anxiety medication.

Contaminant Sources

Disinfection Byproducts
HPV EPA Chemicals
IARC Carcinogens Group 2A
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1,1-Trichloro-2,2-dihydroxyethane	ChEBI
1,1,1-Trichloro-2,2-ethanediol	ChEBI
2,2,2-Trichloro-1,1-ethanediol	ChEBI
Aquachloral supprettes	ChEBI
Chloral monohydrate	ChEBI
Chloralhydrat	ChEBI
Knockout drops	ChEBI
Noctec	ChEBI
Somnote	ChEBI
Trichloracetaldehyd-hydrat	ChEBI
Trichloroacetaldehyde hydrate	ChEBI
Chloral monohydric acid	Generator
Trichloroacetaldehyde hydric acid	Generator
Chloral hydric acid	Generator
Hydrate, chloral	HMDB

Chemical Formula

C₂H₃Cl₃O₂

Average Molecular Mass

165.403 g/mol

Monoisotopic Mass

163.920 g/mol

CAS Registry Number

302-17-0

IUPAC Name

2,2,2-trichloroethane-1,1-diol

Traditional Name

chloral hydrate

SMILES

OC(O)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

InChI Key

RNFNDJAIBTYOQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Chlorohydrin
Carbonyl hydrate
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine compound (CHEBI:28142 )
aldehyde hydrate (CHEBI:28142 )
ethanediol (CHEBI:28142 )
a small molecule (CPD0-1476 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	43.4 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.69	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	29.25 m³·mol⁻¹	ChemAxon
Polarizability	11.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-9800000000-173349d19f15699bc4e2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0076-9410000000-21820ed226e58fbc8ae1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0900000000-c672e7ca577dd4cff3a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-66ddb4524d26c214f30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-1f3f289553fa24dda588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-f03879ddb1ed96167f28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0900000000-251ef92040263c3150d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1900000000-584b46b94889a43b683f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-86a486dece507559a95d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-86a486dece507559a95d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-3900000000-d50cea434c3e3f18ce68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-56dff238afdaa1d31c63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-81be9106d7645ecb03c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-5900000000-c87e1310d672bcc236e2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01563

HMDB ID

HMDB0060451

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD0-1476

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chloral hydrate

Chemspider ID

Not Available

ChEBI ID

28142

PubChem Compound ID

2707

Kegg Compound ID

C06899

YMDB ID

Not Available

ECMDB ID

M2MDB004535

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011.

1,1-Ethanediol, 2,2,2-trichloro- (CHEM011659)

Structure for CHEM011659: 1,1-Ethanediol, 2,2,2-trichloro-