ContaminantDB: Carbazochrome sodium sulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:38:13 UTC

Update Date

2016-11-09 01:15:26 UTC

Accession Number

CHEM016602

Identification

Common Name

Carbazochrome sodium sulfonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2-(1-methyl-6-oxo-2-sulfO-2,3,5,6-tetrahydro-1H-indol-5-ylidene)hydrazinecarboximidic acid	Generator
Sodium 2-(1-methyl-6-oxo-2-sulphO-2,3,5,6-tetrahydro-1H-indol-5-ylidene)hydrazinecarboximidate	Generator
Sodium 2-(1-methyl-6-oxo-2-sulphO-2,3,5,6-tetrahydro-1H-indol-5-ylidene)hydrazinecarboximidic acid	Generator
Adrenochromazone	MeSH
Carbazochrome sodium sulfonate	MeSH
AC-17	MeSH
Adrenoxyl	MeSH
Adrenosem	MeSH
Adrenochrome semicarbazone	MeSH
Adrenochrome semicarbazone sodium sulfonate	MeSH
Adona	MeSH
Carbazochrome	MeSH
Carbazochrome salicylate	MeSH

Chemical Formula

C₁₀H₁₁N₄NaO₅S

Average Molecular Mass

322.270 g/mol

Monoisotopic Mass

322.035 g/mol

CAS Registry Number

51460-26-5

IUPAC Name

sodium 2-(1-methyl-6-oxo-2-sulfo-2,3,5,6-tetrahydro-1H-indol-5-ylidene)hydrazinecarboximidate

Traditional Name

sodium 2-(1-methyl-6-oxo-2-sulfo-2,3-dihydroindol-5-ylidene)hydrazinecarboximidate

SMILES

[Na+].CN1C(CC2=CC(=NNC([O-])=N)C(=O)C=C12)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19);/q;+1/p-1

InChI Key

HLFCZZKCHVSOAP-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Semicarbazone
N-alkylpyrrolidine
Pyrrolidine
Semicarbazide
Vinylogous amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Ketone
Carbonic acid derivative
Cyclic ketone
Azacycle
Organic alkali metal salt
Carbonyl group
Organic zwitterion
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.15 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-0.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	145.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.93 m³·mol⁻¹	ChemAxon
Polarizability	27.25 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	splash10-00e9-0891000000-e84a98e8a170a71302b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-0940000000-59ca72a8557d596a28f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-4900000000-a19d7eb47bc519ab9f9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05tf-6293000000-11e93c6ec1c05040f6cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-9150000000-621f166b7501e0509007	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9000000000-af5a41b27f6226a87dfe	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

6321260

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

Carbazochrome sodium sulfonate (CHEM016602)

Structure for CHEM016602: Carbazochrome sodium sulfonate