Sulfosuccinic acid monosodium salt

HCID 21220

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Basic information

CAS: 29454-16-8
Standard SMILES: O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIKey: ULUAUXLGCMPNKK-UHFFFAOYSA-N
Molecular formula: C4H6O7S
Average molar mass: 198.15 g/mol
Monoisotopic mass: 197.98342353

Overview

Sulfobutanedioic acid is a thia fatty acid.

Names & identifiers

Preferred name: Sulfosuccinic acid monosodium salt
IUPAC: 2-sulfobutanedioic acid
English name: sodium dihydrogen 2-sulphonatosuccinate
Molecular formula: C4H5NaO7S
Molecular weight: 220.13307

Names & synonyms

Thiosuccinic acidX769MZ3BBT29454-16-8G30UWE9Z50SULFOSUCCINIC ACID MONOSODIUM SALTButanedioic acid, sulfo-, monosodium saltRefChem:897916SULFOSUCCINIC ACID5138-18-12-Sulfobutanedioic acid2-Sulfosuccinic acidSulphosuccinic acid

Show more names

SODIUM SULFOSUCCINATEEinecs 249-639-9Sodium 4-SulfobenzoateSulfosuccinate ImpurityMonosodium sulfosuccinateSulfosuccinic acid sodiumdisodium 2-sulfobutanedioateSulfo-succinic Acid MonosodiuM Salt2-Sulfo-butanedioic Acid SodiuM Salt

Butanedioic acid, sulfo-sulfobutanedioic acidAcide sulfosucciniqueUNII-X769MZ3BBTButanedioic acid, 2-sulfo-Acide sulfosuccinique [French]DTXSID8042426EINECS 225-898-3

Database identifiers

CAS: 29454-16-8、5138-18-1
PubChem CID: 21220
DTXSID: DTXSID8042426
ChEMBL: CHEMBL3186721
ChEBI: CHEBI:165447
UNII: X769MZ3BBT
EC Number: 225-898-3、249-639-9
Nikkaji: J203.330E、J84.196J

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 137 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 283

Experimental & physicochemical properties

Collision Cross Section124.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8042426]

Physicochemical properties

solubility: DMSO (Sparingly), Methanol (Slightly), Water
form: Solid
color: White to Off-White
Stability: Hygroscopic
FDA UNII: 30 UWE9Z50 · G30UWE9Z50

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 3% (6 of 198) of reports.

Danger

H314 (93.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 198 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

Hazard information

Regulatory Information · 4 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24844

Thiosuccinic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Butanedioic acid, sulfo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 items

Skin Corr. 1 (93.9%)

Not Classified