ContaminantDB: 2-Nitrobenzolsulfonsäure

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:32:28 UTC

Update Date

2016-11-09 01:23:02 UTC

Accession Number

CHEM043998

Identification

Common Name

2-Nitrobenzolsulfonsäure

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-NITROBENZENEsulfonate	Generator
2-NITROBENZENEsulphonate	Generator
2-NITROBENZENEsulphonic acid	Generator
Ortho-nitrobenzenesulfonic acid	MeSH
O-Nitrobenzenesulfonic acid	MeSH
3-Nitrobenzenesulfonic acid	MeSH

Chemical Formula

C₆H₅NO₅S

Average Molecular Mass

203.170 g/mol

Monoisotopic Mass

202.989 g/mol

CAS Registry Number

31212-28-9

IUPAC Name

2-nitrobenzene-1-sulfonic acid

Traditional Name

2-nitrobenzenesulfonic acid

SMILES

OS(=O)(=O)C1=CC=CC=C1N(=O)=O

InChI Identifier

InChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)

InChI Key

HWTDMFJYBAURQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Nitrobenzene
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Nitroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Organic nitro compound
C-nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen 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	0.35 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	1.09	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.01 m³·mol⁻¹	ChemAxon
Polarizability	16.34 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0190000000-609c2d49280398d1ed85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-0930000000-107bef82d603c26a550e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w90-9300000000-c85cbd63519883a47852	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-295d0e4065ccb6ed1bfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-a9f4cb4f8e39db648997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3090000000-0a17548a7311d0d4ae37	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

6664

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

2-Nitrobenzolsulfonsäure (CHEM043998)

Structure for CHEM043998: 2-Nitrobenzolsulfonsäure