ContaminantDB: Isothiocyanates

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:26:09 UTC

Update Date

2016-11-09 01:18:06 UTC

Accession Number

CHEM025500

Identification

Common Name

Isothiocyanates

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₈N₂Na₂O₆S₄

Average Molecular Mass

498.484 g/mol

Monoisotopic Mass

497.906 g/mol

CAS Registry Number

Not Available

IUPAC Name

disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

Traditional Name

disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate

SMILES

[Na+].[Na+].[O-]S(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)N=C=S)S([O-])(=O)=O)C=CC(=C1)N=C=S

InChI Identifier

InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2

InChI Key

GEPAYBXVXXBSKP-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Styrene
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Isothiocyanate
Organic alkali metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organic salt
Organic sodium salt
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	0.016 g/L	ALOGPS
logP	3	ALOGPS
logP	4.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	0.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.64 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-17b9bb9b0a12f77cbf76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0017900000-a07ccb1110c9a11daa9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5795000000-f4eeefc4ab552cb1720e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-6c3d1ffc6a3da973b739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000900000-6c3d1ffc6a3da973b739	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000900000-6c3d1ffc6a3da973b739	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

HMDB0302328

FooDB ID

FDB004147

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

3500906

ChEBI ID

Not Available

PubChem Compound ID

186794

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

Isothiocyanates (CHEM025500)

Structure for CHEM025500: Isothiocyanates