ContaminantDB: Sulfosuccinic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:40:19 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017814

Identification

Common Name

Sulfosuccinic acid

Class

Small Molecule

Description

(±)-Sulfobutanedioic acid is present in can-end cements.

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(±)-sulfobutanedioate	Generator
(±)-sulphobutanedioate	Generator
(±)-sulphobutanedioic acid	Generator
Thiosuccinic acid, monoammonium salt	HMDB
Thiosuccinic acid, sodium salt	HMDB
Thiosuccinic acid, trilithium salt	HMDB
Sodium thiosuccinate	HMDB
Sulfosuccinate	HMDB
Thiosuccinic acid, disodium salt	HMDB
Thiosuccinic acid, trisodium salt	HMDB
Thiosuccinic acid, diammonium salt	HMDB
Thiosuccinic acid	HMDB
Thiosuccinic acid, ammonium salt	HMDB
Thiosuccinic acid, magnesium salt	HMDB
Thiosuccinic acid, monosodium salt	HMDB
2-Sulfobutanedioate	HMDB
2-Sulphobutanedioate	HMDB
2-Sulphobutanedioic acid	HMDB
Sulfosuccinic acid	HMDB

Chemical Formula

C₄H₆O₇S

Average Molecular Mass

198.151 g/mol

Monoisotopic Mass

197.983 g/mol

CAS Registry Number

5138-18-1

IUPAC Name

2-sulfobutanedioic acid

Traditional Name

2-sulfobutanedioic acid

SMILES

OC(=O)CC(C(O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)

InChI Key

ULUAUXLGCMPNKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Thia fatty acids

Alternative Parents

Substituents

Thia fatty acid
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	27.3 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.1	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.52 m³·mol⁻¹	ChemAxon
Polarizability	15.06 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00yl-9600000000-6a86c56416541e28af87	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00g3-9270000000-84f7409ce0f14549de1b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0900000000-f89157f1993f0be1073e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl0-3900000000-ee11faedb307e623489c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-8900000000-45a93c29b29916d3980c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7k-2900000000-18621670190da2ff691d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-6900000000-e0fc9f8b7ada91af3106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-51c584728ed9cd197bc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-dc8ad3764004c01ad772	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006w-9600000000-aa15e23b56eee440f887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-19ffa06af3eb0ee19a5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f89-9400000000-feda32d2453d5030399d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a311569af574d48e17ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9000000000-3f16857e5511f92700a4	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum