2-[(carboxymethyl)disulfanyl]acetic acid

• ChemBase ID: 110360
• Molecular Formular: C4H6O4S2
• Molecular Mass: 182.21804
• Monoisotopic Mass: 181.97075067
• SMILES: OC(=O)CSSCC(=O)O
• Canonical SMILES: OC(=O)CSSCC(=O)O
• InChI: InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: DLLMHEDYJQACRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)disulfanyl]acetic acid
• IUPAC Traditional name: [(carboxymethyl)disulfanyl]acetic acid
• Synonyms: 2,2′-Dithiodiacetic acid; Dithiodiglycolic acid; DITHIODIGLYCOLIC ACID; 2,2′-硫代二乙酸; 亚二硫基二乙酸

Database IDs

• CAS Number: 505-73-7
• EC Number: 208-019-8
• MDL Number: MFCD00039607
• PubChem SID: 24893829; 162096013
• PubChem CID: 68164

CALCULATED PROPERTIES

• Acid pKa: 3.227974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6224601
• LogD (pH = 7.4): -6.491385
• Log P: 0.15127687
• Molar Refractivity: 39.1496 cm^3
• Polarizability: 15.510521 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C4H6O4S2

DETAILS

Sigma Aldrich - D5392

Packaging
25 g in glass bottle