CAS 114371-80-1 | 2H-1-Benzopyran-2-one, 6,7,8-trihydroxy- | CAS Number 114371-80-1

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114371-80-1 | 2H-1-Benzopyran-2-one, 6,7,8-trihydroxy-

CAS No: 114371-80-1 Catalog No: AG000B76 MDL No:

Product Description

Catalog Number:

AG000B76

Chemical Name:

2H-1-Benzopyran-2-one, 6,7,8-trihydroxy-

CAS Number:

114371-80-1

Molecular Formula:

C9H6O5

Molecular Weight:

194.1409

IUPAC Name:

6,7,8-trihydroxychromen-2-one

InChI:

InChI=1S/C9H6O5/c10-5-3-4-1-2-6(11)14-9(4)8(13)7(5)12/h1-3,10,12-13H

InChI Key:

NSDVPAHANCHBFV-UHFFFAOYSA-N

SMILES:

O=c1ccc2c(o1)c(O)c(c(c2)O)O

Properties

Complexity:

274

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

194.022g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

194.142g/mol

Monoisotopic Mass:

194.022g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

87A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

Literature

Title	Journal
Fascinating metabolic pools of Pelargonium sidoides and Pelargonium reniforme, traditional and phytomedicinal sources of the herbal medicine Umckaloabo.	Phytomedicine : international journal of phytotherapy and phytopharmacology 20070101
Metabolic fate of fraxin administered orally to rats.	Journal of natural products 20060501