ContaminantDB: Sarin

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:35:35 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004134

Identification

Common Name

Sarin

Class

Small Molecule

Description

A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid.

Contaminant Sources

Clean Air Act Chemicals
OSHA Hazardous Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isopropyl methylphosphonofluoridic acid	Generator
Gas, sarin	MeSH
Phosphonofluoridate, ortho-isopropylmethyl	MeSH
O-Isopropylmethyl phosphonofluoridate	MeSH
O Isopropylmethyl phosphonofluoridate	MeSH
Sarin gas	MeSH
Phosphonofluoridate, O-isopropylmethyl	MeSH
Sarin	MeSH
ortho-Isopropylmethyl phosphonofluoridate	MeSH
ortho Isopropylmethyl phosphonofluoridate	MeSH

Chemical Formula

C₄H₁₀FO₂P

Average Molecular Mass

140.094 g/mol

Monoisotopic Mass

140.040 g/mol

CAS Registry Number

107-44-8

IUPAC Name

methyl(propan-2-yloxy)phosphinoyl fluoride

Traditional Name

isopropoxy(methyl)phosphinoyl fluoride

SMILES

CC(C)OP(C)(F)=O

InChI Identifier

InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3

InChI Key

DYAHQFWOVKZOOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Alkylphosphonofluoridic acid or ester derivatives
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphinic ester (CHEBI:75873 )
fluorine molecular entity (CHEBI:75873 )

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	8.57 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.77	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.76 m³·mol⁻¹	ChemAxon
Polarizability	12.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-9100000000-ed9028f295569fdfdbb9	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	splash10-0002-9000000000-d6e8f608c87a106bfe0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-f4663bad1d823fbd7a30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-9100000000-df8f359495f792700f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4900000000-4c465ee94dda5f011515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9200000000-74a3b6250c8aa832e041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-52dacc3a6ec439ef64b9	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

HMDB0257497

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

7583

ChEBI ID

75873

PubChem Compound ID

Not Available

Kegg Compound ID

C11764

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sarin (CHEM004134)

Structure for CHEM004134: Sarin