ContaminantDB: Famphur

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:30:33 UTC

Update Date

2016-11-09 01:09:15 UTC

Accession Number

CHEM003957

Identification

Common Name

Famphur

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Famophos	ChEBI
O-[4-(Dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate	ChEBI
Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester	ChEBI
O-[4-(Dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphoric acid	Generator
O-[4-(Dimethylsulphamoyl)phenyl] O,O-dimethyl thiophosphate	Generator
O-[4-(Dimethylsulphamoyl)phenyl] O,O-dimethyl thiophosphoric acid	Generator
Phosphorothioate, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester	Generator
Phosphorothioate, O-(4-((dimethylamino)sulphonyl)phenyl) O,O-dimethyl ester	Generator
Phosphorothioic acid, O-(4-((dimethylamino)sulphonyl)phenyl) O,O-dimethyl ester	Generator
4-Dimethoxyphosphinothioyloxy-N,N-dimethylbenzenesulphonamide	Generator
O,O-Dimethyl O-P-(dimethylsulfamoyl)phenylphosphorothioate	MeSH
Famphur	MeSH
Varbex	MeSH
Warbex	MeSH

Chemical Formula

C₁₀H₁₆NO₅PS₂

Average Molecular Mass

325.330 g/mol

Monoisotopic Mass

325.021 g/mol

CAS Registry Number

52-85-7

IUPAC Name

O-4-(dimethylsulfamoyl)phenyl O,O-dimethyl phosphorothioate

Traditional Name

famphur

SMILES

COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C

InChI Identifier

InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3

InChI Key

JISACBWYRJHSMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Thiophosphate triester
Monocyclic benzene moiety
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38677 )
organothiophosphate insecticide (CHEBI:38677 )
Organophosphorus insecticides (C18658 )

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	0.23 g/L	ALOGPS
logP	2.15	ALOGPS
logP	1.71	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.82 m³·mol⁻¹	ChemAxon
Polarizability	29.65 Å³	ChemAxon
Number of Rings	1	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	splash10-004i-0009000000-d4767169c3fd8c88b945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0039000000-2f9860955098915d158b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-6494000000-954911f62716a756e639	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0019000000-07cfbfab6e2010ffe16a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-0195000000-b2a76cb4b1381323c8a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1391000000-8acb1ce8950d7a840973	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

DB11408

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

38677

PubChem Compound ID

5859

Kegg Compound ID

C18658

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Famphur (CHEM003957)

Structure for CHEM003957: Famphur