ContaminantDB: Isopropylxanthic acid, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:17:12 UTC

Update Date

2016-11-09 01:14:08 UTC

Accession Number

CHEM010133

Identification

Common Name

Isopropylxanthic acid, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium [(propan-2-yloxy)methanethioyl]sulphanide	Generator

Chemical Formula

C₄H₇NaOS₂

Average Molecular Mass

158.210 g/mol

Monoisotopic Mass

157.984 g/mol

CAS Registry Number

140-93-2

IUPAC Name

sodium [(propan-2-yloxy)methanethioyl]sulfanide

Traditional Name

sodium (isopropoxymethanethioyl)sulfanide

SMILES

[Na+].CC(C)OC([S-])=S

InChI Identifier

InChI=1S/C4H8OS2.Na/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1

InChI Key

IRZFQKXEKAODTJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic alkali metal salts

Direct Parent

Organic alkali metal salts

Alternative Parents

Substituents

Organic alkali metal salt
Organic oxygen compound
Hydrocarbon derivative
Organic sodium salt
Organosulfur compound
Organooxygen 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	0.84 g/L	ALOGPS
logP	1.69	ALOGPS
logP	2.57	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.58 m³·mol⁻¹	ChemAxon
Polarizability	13.71 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-9400000000-7cd919850b94023cd616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-ce48583c3b9541753d99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-14763f4855087ed62c24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-b5965d67466177cb8232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-6c5087670c7ac8b6fd9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-9300000000-141471ed22df9f422fb6	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

8826

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

Isopropylxanthic acid, sodium salt (CHEM010133)

Structure for CHEM010133: Isopropylxanthic acid, sodium salt