EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7RRQ8QZ38N
EPA CompTox	DTXSID9048984

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7RRQ8QZ38N

EPA CompTox

DTXSID9048984


InChI Key	WLJNZVDCPSBLRP-UHFFFAOYSA-N
Smiles	Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O
InChI	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

InChI Key

WLJNZVDCPSBLRP-UHFFFAOYSA-N

Smiles

Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O

InChI

InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)

Property Name	Value
Molecular Formula	C23H16O6
Molecular Weight	388.09
AlogP	4.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	115.06
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H16O6

Molecular Weight

388.09

AlogP

4.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

115.06

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	130-85-8
NORMAN SUSDAT
FDA SRS	7RRQ8QZ38N
PubChem	54686261
ChemSpider	4400623.0

Resources

Reference

CAS NUMBER

130-85-8

NORMAN SUSDAT

FDA SRS

7RRQ8QZ38N

PubChem

54686261

ChemSpider

4400623.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

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