EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	WRK4Q8K2D8
EPA CompTox	DTXSID90931677

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

WRK4Q8K2D8

EPA CompTox

DTXSID90931677


InChI Key	CDHVFLGYVBPCNU-UHFFFAOYSA-M
Smiles	[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=C(O)C(O)=C(OC)C3
InChI	InChI=1/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H

InChI Key

CDHVFLGYVBPCNU-UHFFFAOYSA-M

Smiles

[Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=C(O)C(O)=C(OC)C3

InChI

InChI=1/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H

Property Name	Value
Molecular Formula	C16H13O7
Molecular Weight	352.03
AlogP	2.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	124.51
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H13O7

Molecular Weight

352.03

AlogP

2.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

124.51

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1429-30-7
NORMAN SUSDAT
FDA SRS	WRK4Q8K2D8
PubChem	441774

Resources

Reference

CAS NUMBER

1429-30-7

NORMAN SUSDAT

FDA SRS

WRK4Q8K2D8

PubChem

441774

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5,7-TRIHYDROXY-1-BENZOPYRYLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References