ContaminantDB: Chloropropylate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:31:35 UTC

Update Date

2016-11-09 01:13:41 UTC

Accession Number

CHEM007879

Identification

Common Name

Chloropropylate

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate	ChEBI
Isopropyl 4,4'-dichlorobenzilate	ChEBI
1-Methylethyl 4-chloro-a-(4-chlorophenyl)-a-hydroxybenzeneacetate	Generator
1-Methylethyl 4-chloro-a-(4-chlorophenyl)-a-hydroxybenzeneacetic acid	Generator
1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetic acid	Generator
1-Methylethyl 4-chloro-α-(4-chlorophenyl)-α-hydroxybenzeneacetate	Generator
1-Methylethyl 4-chloro-α-(4-chlorophenyl)-α-hydroxybenzeneacetic acid	Generator
Isopropyl 4,4'-dichlorobenzilic acid	Generator
Chloropropylic acid	Generator
Propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetic acid	Generator
Chloropropylate	MeSH

Chemical Formula

C₁₇H₁₆Cl₂O₃

Average Molecular Mass

339.210 g/mol

Monoisotopic Mass

338.048 g/mol

CAS Registry Number

1437871

IUPAC Name

propan-2-yl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

Traditional Name

rospin

SMILES

CC(C)OC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

InChI Key

AXGUBXVWZBFQGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organohalogen compound
Organochloride
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:39411 )
monochlorobenzenes (CHEBI:39411 )
organochlorine acaricide (CHEBI:39411 )
Acaricides (C19027 )

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	0.0013 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.03 m³·mol⁻¹	ChemAxon
Polarizability	33.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0059000000-b0ba03694ea83652309a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f72-0093000000-3724809f2dcaf165b489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3190000000-4ee0868aa0b564bc14e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0049000000-47e4e5c24f433efa5439	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-1968000000-2000a9702ac47972cdad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-2980000000-ec68e3da759e4d0c6836	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

39411

PubChem Compound ID

22094

Kegg Compound ID

C19027

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chloropropylate (CHEM007879)

Structure for CHEM007879: Chloropropylate