ContaminantDB: 3-Chloro-1,2-propanediol

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:27:15 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016316

Identification

Common Name

3-Chloro-1,2-propanediol

Class

Small Molecule

Description

A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(RS)-3-Chloro-1,2-propanediol	ChEBI
1-Chloro-2,3-propanediol	ChEBI
3-Chloro-1,2-propanediol	ChEBI
3-Monochloro-1,2-propanediol	ChEBI
alpha-Chlorohydrin	ChEBI
Chlorodeoxyglycerol	ChEBI
a-Chlorohydrin	Generator
Α-chlorohydrin	Generator
Glycerol a-monochlorohydrin	Generator
Glycerol α-monochlorohydrin	Generator
(+-)-2,3-Dihydroxychloropropane	HMDB
(+/-)-3-chloro-1,2-propanediol	HMDB
1,2-Dihydroxy-3-chloropropane	HMDB
1-Chloro-1-deoxyglycerol	HMDB
1-Chloro-2,3-dihydroxypropane	HMDB
1-Chloropropane-2,3-diol	HMDB
2,3-Dihydroxypropyl chloride	HMDB
3-Chloro-1,2-dihydroxypropane	HMDB
3-Chloro-1,2-propandiol	HMDB
3-Chloro-1,2-propylene glycol	HMDB
3-Chloropropane-1,2-diol	HMDB
3-Chloropropanediol	HMDB
3-Chloropropylene glycol	HMDB
3-Dichloro-1,2-propanediol	HMDB
3-MCPD	HMDB
3-Monochloropropane-1,2-diol	HMDB
a-Glycerol chlorohydrin	HMDB
a-Monochlorohydrin	HMDB
alpha-Chlorohydrine	HMDB
alpha-Glycerol chlorohydrin	HMDB
alpha-Monochlorohydrin	HMDB
beta,Beta'-dihydroxyisopropyl chloride	HMDB
Chloro-1,2-dihydroxypropane	HMDB
Chloro-1,2-propanediol	HMDB
Chloropropanediol	HMDB
Chloropropylene glycol	HMDB
Epibloc	HMDB
Glycerin alpha -monochlorhydrin	HMDB
Glycerin alpha-monochlorhydrin	HMDB
Glycerin epichlorohydrin	HMDB
Glycerine alpha-monochlorohydrin	HMDB
Glycerol 3-chlorohydrin	HMDB
Glycerol alpha -chlorohydrin	HMDB
Glycerol chlorohydrin	HMDB
Glycerol-alpha -monochlorohydrin	HMDB
Glyceryl alpha -chlorohydrin	HMDB
Glyceryl alpha-chlorohydrin	HMDB
Glyceryl chloride	HMDB
Glyceryl-alpha-chlorohydrin	HMDB
3 Chloro 1,2 propanediol	HMDB
3 Chloropropanediol	HMDB
alpha Chlorohydrin	HMDB
alpha-Chlorhydrin	HMDB
Glycerol alpha monochlorohydrin	HMDB
3 Monochloropropane 1,2 diol	HMDB
alpha Chlorhydrin	HMDB
alpha-Monochlorohydrin, glycerol	HMDB
Glycerol alpha-monochlorohydrin	MeSH

Chemical Formula

C₃H₇ClO₂

Average Molecular Mass

110.539 g/mol

Monoisotopic Mass

110.013 g/mol

CAS Registry Number

96-24-2

IUPAC Name

3-chloropropane-1,2-diol

Traditional Name

α chlorohydrin

SMILES

OCC(O)CCl

InChI Identifier

InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

InChI Key

SSZWWUDQMAHNAQ-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

Secondary alcohol
Chlorohydrin
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organochloride
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloropropane-1,2-diol (CHEBI:18721 )
Pesticides (C18676 )
a small molecule (CPD0-1953 )

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	505 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-0.48	ChemAxon
logS	0.66	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-3	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	2	ChemAxon
Refractivity	23.57 m³·mol⁻¹	ChemAxon
Polarizability	10.02 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	splash10-01q9-9000000000-cfefe9af3e7787f0c590	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fmr-9430000000-78886d09a6e3796b2720	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	splash10-03di-4900000000-9dedf8e5c4e8492192f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9600000000-b1bfa9d7df7f42a85a9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01u0-9000000000-234e75f43312b230d50f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-3d6f8ddf9836400f2438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abc-9200000000-bb2ecc508a61cb852959	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9000000000-bc362b1447ce2143ee31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-8d7203a666d508a19b48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-d6e33e554363fd89971f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-9000000000-6fe50b0f0158072f6552	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9400000000-1f2cf2b1f79bd19bb883	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	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

Not Available

HMDB ID

HMDB0031334

FooDB ID

FDB003397

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD0-1953

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Kluwe WM, Gupta BN, Lamb JC 4th: The comparative effects of 1,2-dibromo-3-chloropropane (DBCP) and its metabolites, 3-chloro-1,2-propaneoxide (epichlorohydrin), 3-chloro-1,2-propanediol (alphachlorohydrin), and oxalic acid, on the urogenital system of male rats. Toxicol Appl Pharmacol. 1983 Aug;70(1):67-86.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3-Chloro-1,2-propanediol (CHEM016316)

Structure for CHEM016316: 3-Chloro-1,2-propanediol