ChemSpider 2D Image | 4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA | C20H28N4O9S

4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA

  • Molecular FormulaC20H28N4O9S
  • Average mass500.523 Da
  • Monoisotopic mass500.157684 Da
  • ChemSpider ID2301512
  • defined stereocentres - 1 of 1 defined stereocentres


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2,2',2'',2'''-{[(2S)-3-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenyl)-1,2-propandiyl]dinitrilo}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{[(2S)-3-(4-{[(2-Hydroxyethyl)carbamothioyl]amino}phenyl)-1,2-propanediyl]dinitrilo}tetraacetic acid [ACD/IUPAC Name]
4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA
Acide 2,2',2'',2'''-{[(2S)-3-(4-{[(2-hydroxyéthyl)carbamothioyl]amino}phényl)-1,2-propanediyl]dinitrilo}tetraacétique [French] [ACD/IUPAC Name]
[(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid
[(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO]-ACETIC ACID
1-(-N'-(2-Hrdroxyethyl)-Thioureido)
128817-30-1 [RN]
2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid
2,2',2'',2'''-{[(2S)-3-(4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)propane-1,2-diyl]dinitrilo}tetraacetic acid
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  • Miscellaneous
    • Chemical Class:

      A tetracarboxylic acid that is chiral and consists of EDTA having a 4-[<element>N</element>'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. ChEBI CHEBI:42433

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 812.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 445.2±37.1 °C
Index of Refraction: 1.670
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 328.0±3.0 cm3

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