ContaminantDB: ALCOHOL SDA-3A

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:53 UTC

Update Date

2016-10-28 10:03:48 UTC

Accession Number

CHEM004625

Identification

Common Name

ALCOHOL SDA-3A

Class

Small Molecule

Description

One of the short-acting sulfonamides used in combination with pyrimethamine to treat toxoplasmosis in patients with acquired immunodeficiency syndrome and in newborns with congenital infections.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Sulfanilamidopyrimidine	ChEBI
2-Sulfanilylaminopyrimidine	ChEBI
4-Amino-N-2-pyrimidinylbenzenesulfonamide	ChEBI
N(1)-2-Pyrimidinylsulfanilamide	ChEBI
N(1)-2-Pyrimidylsulfanilamide	ChEBI
Sulfadiazin	ChEBI
Sulfadiazina	ChEBI
Sulfadiazinum	ChEBI
Sulfapyrimidine	ChEBI
Sulphadiazine	ChEBI
2-Sulphanilamidopyrimidine	Generator
2-Sulphanilylaminopyrimidine	Generator
4-Amino-N-2-pyrimidinylbenzenesulphonamide	Generator
N(1)-2-Pyrimidinylsulphanilamide	Generator
N(1)-2-Pyrimidylsulphanilamide	Generator
Sulphadiazin	Generator
Sulphadiazina	Generator
Sulphadiazinum	Generator
Sulphapyrimidine	Generator
SDA	HMDB
Sulfadiazene	HMDB
Sulfanilamidopyrimidine	HMDB
Sulfapirimidin	HMDB
Sulfapyrimidin	HMDB
Sulfazin	HMDB
Zinc sulfadiazine	HMDB
Sulfadiazine, zinc	HMDB
Sulfazine	HMDB

Chemical Formula

C₁₀H₁₀N₄O₂S

Average Molecular Mass

250.277 g/mol

Monoisotopic Mass

250.052 g/mol

CAS Registry Number

977021-59-2

IUPAC Name

4-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

sulfadiazine

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

InChI Identifier

InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

InChI Key

SEEPANYCNGTZFQ-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
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

substituted aniline (CHEBI:9328 )
sulfonamide (CHEBI:9328 )
pyrimidines (CHEBI:9328 )
sulfonamide antibiotic (CHEBI:9328 )

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	0.6 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.39	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.2 m³·mol⁻¹	ChemAxon
Polarizability	24.39 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8a-9340000000-39ac1159346610a1332b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0udi-0090000000-1bc83eabade65dc8953a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0910000000-bd163c77861c5a8afa49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-260a572b5c7f3c070c26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052r-0900000000-580f983ba25c4cb3eb30	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-1900000000-8dc8c152ec6044f1c2e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-23afa7ea3ef67a93a2e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pb9-3960000000-355dcad6c59ae9c75fb7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-4900000000-337c5e4fc08cc648b85d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4l-8900000000-63cd0dba3c4894d64ae1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4l-9500000000-64c8a8332030e3f700a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-05mo-9300000000-746250effd08ec8bf51b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-e8005ac37727f1c540d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0pb9-2960000000-ff127258fb7c09ae3665	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-4900000000-4fa5b350b17254bc9a1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4l-8900000000-4a998ad7772889643c1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4l-9500000000-7e0d8190b4e7f7ced956	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-05mo-9300000000-9cca42d677a6ef782a2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-1900000000-4b5c2f7e29a6399f475c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4l-8900000000-63cd0dba3c4894d64ae1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0190000000-67ad2e08ca1d769ef136	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-5690000000-6430cecd9bf7a43ae649	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00o0-9010000000-57f00ddb968c873de4ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-9a91c28ea8399756ca2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1940000000-4e16dfc23fbb7da4f648	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-d2a79b1ca177af6ee656	Spectrum