ContaminantDB: Fenitrothion-oxon

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:22 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008188

Identification

Common Name

Fenitrothion-oxon

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O-Dimethyl O-(3-methyl-4-nitrophenyl)phosphate	MeSH
Fenitrooxon	MeSH
Fenitroxon	MeSH
Fenitrooxone	MeSH
Dimethyl 3-methyl-4-nitrophenyl phosphoric acid	Generator

Chemical Formula

C₉H₁₂NO₆P

Average Molecular Mass

261.170 g/mol

Monoisotopic Mass

261.040 g/mol

CAS Registry Number

2255-17-6

IUPAC Name

dimethyl 3-methyl-4-nitrophenyl phosphate

Traditional Name

3-methyl-dimethyl para-oxon

SMILES

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

InChI Identifier

InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3

InChI Key

MJNAIAPNXYJWCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitrotoluene
Phenoxy compound
Nitroaromatic compound
Dialkyl phosphate
Toluene
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.2 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.23	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.24 m³·mol⁻¹	ChemAxon
Polarizability	22.71 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wb9-1940000000-c21aa1daaba52ec0193b	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-0290000000-f492e24d2c98556eb2f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-1facd4f3ba0276931610	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-5920000000-3ce3ca37c49d189f85b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-c029b63f830ffc91ae59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2290000000-44eb5c7cf2bc8f520ebb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9100000000-8caf0669aa6d08c00467	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

HMDB0252202

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

15867

ChEBI ID

Not Available

PubChem Compound ID

16738

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fenitrothion-oxon (CHEM008188)

Structure for CHEM008188: Fenitrothion-oxon