Sulfosuccinic acid monosodium salt

HCID 21220CAS 29454-16-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIKey: ULUAUXLGCMPNKK-UHFFFAOYSA-N
分子式: C4H6O7S
平均分子量: 198.15 g/mol
単同位体質量: 197.98342353

概要

Sulfobutanedioic acid is a thia fatty acid.

名称と識別子

優先名称: Sulfosuccinic acid monosodium salt
IUPAC: 2-sulfobutanedioic acid

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: -1.8
極性表面積: 137 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 12
形式電荷: 0
複雑度: 283

実験および物理化学的性質

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

安全と法規制

GHS分類

GHS Classification · 6 件

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

危険有害性情報

Regulatory Information · 4 件

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 件

Skin Corr. 1 (93.9%)

Not Classified