ContaminantDB: 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:30:10 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044712

Identification

Common Name

3-amino-4-hydroxy-5-nitrobenzenesulphonic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-4-hydroxy-5-nitrobenzene-1-sulfonate	Generator
3-Amino-4-hydroxy-5-nitrobenzene-1-sulphonate	Generator
3-Amino-4-hydroxy-5-nitrobenzene-1-sulphonic acid	Generator

Chemical Formula

C₆H₆N₂O₆S

Average Molecular Mass

234.180 g/mol

Monoisotopic Mass

233.995 g/mol

CAS Registry Number

96-93-5

IUPAC Name

3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid

Traditional Name

3-amino-4-hydroxy-5-nitrobenzenesulfonic acid

SMILES

NC1=C(O)C(=CC(=C1)S(O)(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

InChI Key

RHPXYZMDLOJTFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzenesulfonate
Nitrophenol
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Nitrobenzene
1-sulfo,2-unsubstituted aromatic compound
Aminophenol
O-aminophenol
Nitroaromatic compound
Aniline or substituted anilines
Monocyclic benzene moiety
Organosulfonic acid
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Primary amine
Organic oxygen compound
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	0.67 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.27	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-4.2	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.69 m³·mol⁻¹	ChemAxon
Polarizability	18.92 Å³	ChemAxon
Number of Rings	1	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	splash10-000i-0190000000-6a922366a085d3b95a79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fri-0890000000-614a35e29a41f587a240	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-1900000000-e6f43a3849fa1ffb1bf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1090000000-40ed0f6c34852cc6343d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4490000000-dbcb918daa77293930d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-3cb696061b26df9c3aac	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

3844407

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

3-amino-4-hydroxy-5-nitrobenzenesulphonic acid (CHEM044712)

Structure for CHEM044712: 3-amino-4-hydroxy-5-nitrobenzenesulphonic acid