ChemSpider 2D Image | 4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene | C30H29N3O7S

4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene

  • Molecular FormulaC30H29N3O7S
  • Average mass575.632 Da
  • Monoisotopic mass575.172607 Da
  • ChemSpider ID10128363
  • defined stereocentres - 2 of 4 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
Glycine, L-γ-glutamyl-S-(4,5-dihydro-4-hydroxybenzo[a]pyren-5-yl)-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(4-hydroxy-4,5-dihydrobenzo[pqr]tetraphen-5-yl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(4-hydroxy-4,5-dihydrobenzo[pqr]tetraphen-5-yl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(4-hydroxy-4,5-dihydrobenzo[pqr]tétraphén-5-yl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({11-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-10-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
1-Amino-2-Hydroxypropanamine
1-Aminopropan-2-ol
1-Amino-Propan-2-Ol
2-Hydroxypropylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14855 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 1047.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.6±3.0 kJ/mol
Flash Point: 587.4±34.3 °C
Index of Refraction: 1.763
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.58
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 380.2±5.0 cm3

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