ContaminantDB: Sulfanilamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:40:48 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008209

Identification

Common Name

Sulfanilamide

Class

Small Molecule

Description

Sulfanilamide is a molecule containing the sulfonamide functional group attached to an aniline.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Aminobenzene sulfonic acid amide	ChEBI
4-Azanylbenzenesulfonamide	ChEBI
p-Aminobenzenesulfamide	ChEBI
p-Aminobenzenesulfonamide	ChEBI
Para-aminobenzenesulfonamide	ChEBI
Prontosil album	ChEBI
SA	ChEBI
Streptocide	ChEBI
Sulfamine	ChEBI
Sulphanilamide	ChEBI
Streptocid	Kegg
AVC	Kegg
4-Aminobenzene sulfonate amide	Generator
4-Aminobenzene sulphonate amide	Generator
4-Aminobenzene sulphonic acid amide	Generator
4-Azanylbenzenesulphonamide	Generator
p-Aminobenzenesulphamide	Generator
p-Aminobenzenesulphonamide	Generator
Para-aminobenzenesulphonamide	Generator
Sulphamine	Generator
p-Aminobenzenesulfonylamide	HMDB
p-Aminobenzensulfonamide	HMDB
p-Aminophenylsulfonamide	HMDB
p-Anilinesulfonamide	HMDB
p-Sulfamidoaniline	HMDB
p-Sulfamoylaniline	HMDB
PABS	HMDB
Sulfanilimidic acid	HMDB
Sulfonylamide	HMDB
Sulphonamide	HMDB
Sulfanilamide cadmium salt	HMDB
Sulfanilamide hydrochloride	HMDB
Sulfanilamide strontium salt	HMDB
Sulfanilamide zinc salt	HMDB
Sulfanilamide monohydrate	HMDB
Azol polvo	HMDB
Sulfanilamide magnesium salt	HMDB
Sulfanilamide silver salt	HMDB
Sulfanilamide sodium salt	HMDB
4-Aminobenzenesulfonamide	HMDB
Sulfanilamide barium salt	HMDB
Sulfanilamide lithium salt	HMDB
Sulfanilamide sodium	HMDB
4 Aminobenzenesulfonamide	HMDB

Chemical Formula

C₆H₈N₂O₂S

Average Molecular Mass

172.205 g/mol

Monoisotopic Mass

172.031 g/mol

CAS Registry Number

63-74-1

IUPAC Name

4-aminobenzene-1-sulfonamide

Traditional Name

sulfanilamide

SMILES

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

InChI Identifier

InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

InChI Key

FDDDEECHVMSUSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:45373 )
sulfonamide (CHEBI:45373 )
sulfonamide antibiotic (CHEBI:45373 )

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	10.4 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-0.25	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.99	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.92 m³·mol⁻¹	ChemAxon
Polarizability	16.25 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0avl-9800000000-517ec40f53253fdb0135	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0avl-9800000000-517ec40f53253fdb0135	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05c6-9500000000-b4fc349159a78c29204b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fr-0900000000-50278150b601ad9e8f07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-0900000000-43cb75637a921937a7a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0uk9-5900000000-50aaf376888d903aa161	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0h93-9400000000-cf00412f8d6022da5a4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-02h9-9100000000-d798abed368c30f832c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00lr-9000000000-5cd62daf8fa463f7b17c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-9200000000-4ef459baf708374fc2d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9500000000-7ae6f1d0e8f165c2d844	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00dl-5900000000-3c4abfe68dfb00591f77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9000000000-2fb9530afdc486706a7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00fr-6900000000-32edaedbd96c87cd7c2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-00di-1900000000-94967bc9f37175e63f3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-1900000000-8648d1f22eea66464f5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00di-0900000000-25a8c2300e0eec89731e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01t9-9000000000-c1aaeae0ee3d2cf5856f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-9100000000-70d75d857809910b0d74	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9200000000-d5c185d9f678c2363a77	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-016u-9000000000-6a84e16e85428febde6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-016r-9000000000-d9ad76c4258110f4d683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-35e0f674b075951ffbd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-e034dc2633255b5189e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9100000000-429f5368f3041a82ca5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-9790929fd4527de66731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-57504c1880586c76aa3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-9ce799cd3421de1a0eae	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum