ContaminantDB: Phosphorothioic triamide, butyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:54:35 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015586

Identification

Common Name

Phosphorothioic triamide, butyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
N-Butyl-phosphorotriamide	MeSH
NBPT CPD	MeSH
N-(N-Butyl) thiophosphoric triamide	MeSH
Butyl[diamino(sulphanylidene)-λ⁵-phosphanyl]amine	Generator

Chemical Formula

C₄H₁₄N₃PS

Average Molecular Mass

167.210 g/mol

Monoisotopic Mass

167.065 g/mol

CAS Registry Number

94317-64-3

IUPAC Name

butyl[diamino(sulfanylidene)-λ⁵-phosphanyl]amine

Traditional Name

butyl[diamino(sulfanylidene)-λ⁵-phosphanyl]amine

SMILES

CCCCNP(N)(N)=S

InChI Identifier

InChI=1S/C4H14N3PS/c1-2-3-4-7-8(5,6)9/h2-4H2,1H3,(H5,5,6,7,9)

InChI Key

HEPPIYNOUFWEPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic thiophosphoric acids and derivatives. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure RP(R')(R'')=S, where R,R',R'' = O,N, halogen residue.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic thiophosphoric acids and derivatives

Alternative Parents

Substituents

Organic thiophosphoric acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.56 g/L	ALOGPS
logP	1.05	ALOGPS
logP	-0.31	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.32	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.02 m³·mol⁻¹	ChemAxon
Polarizability	17.33 Å³	ChemAxon
Number of Rings	0	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	splash10-014i-4900000000-563e5a8f3fd407c21fe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-6e7eb8abd92c6959094b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-2c450d91ed69e9acbb4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9400000000-bf2fdda07f35b9d1f637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066v-5900000000-b9fd6ab2228ab5b0c003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-7900000000-557bbefdd4615031f541	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

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

Not Available

PubChem Compound ID

93502

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

Phosphorothioic triamide, butyl- (CHEM015586)

Structure for CHEM015586: Phosphorothioic triamide, butyl-