ContaminantDB: Succinylsulfathiazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:42 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018228

Identification

Common Name

Succinylsulfathiazole

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Succinylsulphathiazole	Generator
Succinylsulfathiazole	MeSH
Sulfasuccithiazole	MeSH
Succinylsulfathiazole monohydrate	MeSH
4'-(2-Thiazolylsulfamoyl)succinanilic acid	MeSH
3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoate	Generator
3-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)propanoate	Generator
3-({4-[(1,3-thiazol-2-yl)sulphamoyl]phenyl}carbamoyl)propanoic acid	Generator

Chemical Formula

C₁₃H₁₃N₃O₅S₂

Average Molecular Mass

355.380 g/mol

Monoisotopic Mass

355.030 g/mol

CAS Registry Number

116-43-8

IUPAC Name

3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoic acid

Traditional Name

succinylsulfathiazole

SMILES

OC(=O)CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

InChI Identifier

InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)

InChI Key

SKVLYVHULOWXTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Anilide
Benzenesulfonyl group
N-arylamide
Fatty amide
Organosulfonic acid amide
Fatty acyl
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Azole
Sulfonyl
Aminosulfonyl compound
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3-thiazole (CHEBI:9309 )

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	0.18 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.87	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.33 m³·mol⁻¹	ChemAxon
Polarizability	33.41 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	splash10-0zfr-6964000000-f8cbb4b4804a6e30eacb	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-052g-2920000000-0aaf9a7c8753d2886e99	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-052g-2920000000-0aaf9a7c8753d2886e99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1019000000-1dbb52f8311b0fce11a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gvk-4296000000-f3bc972cb0cd1a4fcf44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-7970000000-1fc1c82e1d31a0175a1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1239000000-ae02a8d99dbe10155dd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4964000000-d1386d5e0a6cb7c2ef0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05bb-9500000000-bbaac8bd78187faadf8c	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

DB13580

HMDB ID

HMDB0258548

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

Succinylsulfathiazole

Chemspider ID

5124

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C11745

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Succinylsulfathiazole (CHEM018228)

Structure for CHEM018228: Succinylsulfathiazole