ContaminantDB: Anilofos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:27 UTC

Update Date

2026-03-26 20:03:51 UTC

Accession Number

CHEM008274

Identification

Common Name

Anilofos

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S-4-Chloro-n'-isopropylcarbaniloylmethyl-O-O-dimethylphosphorodithioate)	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioic acid	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulphanyl)phosphonothioate	HMDB
O,O-Dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulphanyl)phosphonothioic acid	HMDB
Anilofos	MeSH

Chemical Formula

C₁₃H₁₉ClNO₃PS₂

Average Molecular Mass

367.840 g/mol

Monoisotopic Mass

367.023 g/mol

CAS Registry Number

64249-01-0

IUPAC Name

O,O-dimethyl ({[(4-chlorophenyl)(propan-2-yl)carbamoyl]methyl}sulfanyl)phosphonothioate

Traditional Name

anilofos

SMILES

COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3

InChI Key

NXQDBZGWYSEGFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Chlorobenzene
Halobenzene
Aryl halide
Dithiophosphate o-ester
Aryl chloride
Dithiophosphate s-ester
Organic dithiophosphate
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organothiophosphorus compound
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organosulfur compound
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

anilide (CHEBI:81728 )
Organophosphorus herbicides (C18394 )

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	0.0011 g/L	ALOGPS
logP	4.16	ALOGPS
logP	3.6	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.98 m³·mol⁻¹	ChemAxon
Polarizability	35.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-01dm-1901000000-1ef78a41c429bced3043	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	splash10-000l-0249000000-58da570d79ef81c12c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ft-0924000000-6023c3927aced0c007f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ml-1920000000-e7759a8d2169fb4863b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0409000000-85c89b5cfc83d4158a8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0419000000-7cf50c1ca6f5e5fc02c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0439000000-041925783428d1898a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0309000000-41905b5625045da90fc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-f37d6724fa14a66f19ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2900000000-084a569d3e663323899a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0901000000-6da9ea569032f8992d0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-b191798eb6b0ebc93faa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-62bdd8b2f2dc8853bb0f	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

HMDB0248439

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

82790

ChEBI ID

Not Available

PubChem Compound ID

91687

Kegg Compound ID

C18394

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Anilofos (CHEM008274)

Structure for CHEM008274: Anilofos