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Inherent Properties, Identifiers and References
ChemSpider ID: 21111715
Empirical Formula: C16H12O5
Molecular Weight: 284.2635
Nominal Mass: 284 Da
Average Mass: 284.2635 Da
Monoisotopic Mass: 284.068473 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (6aS)-3,6a,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one
SMILES: O\C1=C\C/2=C3/c4ccc(O)cc4OC[C@]3(O)C/C\2=C/C1=O
InChI: InChI=1/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19​)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1
InChIKey: MLWIYODOURBGPI-MRXNPFEDBT
Associated Data Sources and Commercial Suppliers
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User Data

  • miscellaneous
    • Source: Caesalpinia spp
    • Drug Status: undetermined activity
    • Chemical Class: quinone methide
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

600-76-0 [RN]

Brazilein

(Details...) Predicted Properties
LogP: ACD/LogP: 0.97
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.97 ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 5 #H bond donors: 3
#Freely Rotating Bonds: 3 Polar Surface Area: 86.99 Å2
Index of Refraction: 1.779 Molar Refractivity: 72.2 cm3
Molar Volume: 172.1 cm3 Polarizability: 28.62 10-24cm3
Surface Tension: 91.7 dyne/cm Density: 1.65 g/cm3
Flash Point: 276.3 °C Enthalpy of Vaporization: 109.61 kJ/mol
Boiling Point: 714.2 °C at 760 mmHg Vapour Pressure: 2.07E-21 mmHg at 25°C
(Details...) Feedback
DateSeverityStatusFeedback
6/4/2008 11:21:39 PMNormalRejectedcan it kill tumor cells?
Verdict: I don't knw whether it can kill tumor cells.
6/4/2008 11:19:22 PMNormalFixedwhere can I buy this compound?
Verdict: You can approach http://www.msdiscovery.com/ about this compound. Provide them the ChemSpiderID number and they should be able to help you