ContaminantDB: Diphosphoramide, octamethyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:37:34 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004211

Identification

Common Name

Diphosphoramide, octamethyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octamethyl pyrophosphortetramide	Kegg
Octamethyl pyrophosphoramide	MeSH

Chemical Formula

C₈H₂₄N₄O₃P₂

Average Molecular Mass

286.253 g/mol

Monoisotopic Mass

286.132 g/mol

CAS Registry Number

152-16-9

IUPAC Name

({[bis(dimethylamino)phosphoryl]oxy}(dimethylamino)phosphoryl)dimethylamine

Traditional Name

octamethylpyrophosphoramide

SMILES

CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C

InChI Identifier

InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3

InChI Key

SZKKRCSOSQAJDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Organic phosphoramides

Direct Parent

Organic phosphoramides

Alternative Parents

Substituents

Organic phosphoric acid amide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphorodiamide (CHEBI:82148 )
Organophosphorus insecticides (C19015 )

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	43.8 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-2	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Basic)	0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.84 m³·mol⁻¹	ChemAxon
Polarizability	27.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-5960000000-467900f9122501a62000	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	splash10-000i-0090000000-ef4c58ea644623a259d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-2190000000-9c3140a07ec9787202c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-3590000000-e85fc7978a73b6889250	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-57fece59178b19c9dccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-0069bc9c666ab9d3f6c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-0090000000-41bebbd7565613b0d456	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

HMDB0258179

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

8685

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19015

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diphosphoramide, octamethyl- (CHEM004211)

Structure for CHEM004211: Diphosphoramide, octamethyl-