2-({1,2,2-tris[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid

• ChemBase ID: 104979
• Molecular Formular: C10H14O8S4
• Molecular Mass: 390.47336
• Monoisotopic Mass: 389.95715141
• SMILES: OC(=O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
• Canonical SMILES: OC(=O)CSC(C(SCC(=O)O)SCC(=O)O)SCC(=O)O
• InChI: InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• InChIKey: AWLPPBSWOMXWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,2,2-tris[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({1,2,2-tris[(carboxymethyl)sulfanyl]ethyl}sulfanyl)acetic acid
• Synonyms: 2,2′,2′′,2′′′-[1,2-Ethanediylidenetetrakis(thio)]tetrakisacetic acid; ETTA; 2,2',2''2'''-(1,2-ETHANEDIYLIDENE-tetrakis(THIO))-tetrakis-ACETIC ACID; 2,2′,2′′,2′′′-[1,2-联二亚甲基四(硫代)]四乙酸

Database IDs

• CAS Number: 10003-69-7
• EC Number: 232-998-0
• MDL Number: MFCD00004356
• PubChem SID: 162092233
• PubChem CID: 82285

CALCULATED PROPERTIES

• Acid pKa: 3.0398178
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.8929873
• LogD (pH = 7.4): -12.91658
• Log P: 0.12229849
• Molar Refractivity: 85.007 cm^3
• Polarizability: 33.87962 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H14O8S4

DETAILS

MP Biomedicals - 02157952

(ETTA)