EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49BO3YUP40

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49BO3YUP40


InChI Key	WEQNUNAIQXHGHB-UHFFFAOYSA-N
Smiles	CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(O)=O)C(O)=O
InChI	InChI=1S/C17H12O8/c1-2-3-7-14-8(10(18)5-12(24-14)16(20)21)4-9-11(19)6-13(17(22)23)25-15(7)9/h4-6H,2-3H2,1H3,(H,20,21)(H,22,23)

InChI Key

WEQNUNAIQXHGHB-UHFFFAOYSA-N

Smiles

CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(Oc13)C(O)=O)C(O)=O

InChI

InChI=1S/C17H12O8/c1-2-3-7-14-8(10(18)5-12(24-14)16(20)21)4-9-11(19)6-13(17(22)23)25-15(7)9/h4-6H,2-3H2,1H3,(H,20,21)(H,22,23)

Property Name	Value
Molecular Formula	C17H12O8
Molecular Weight	344.05
AlogP	2.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	135.02
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H12O8

Molecular Weight

344.05

AlogP

2.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

135.02

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	58805-38-2
NORMAN SUSDAT
FDA SRS	49BO3YUP40

Resources

Reference

CAS NUMBER

58805-38-2

NORMAN SUSDAT

FDA SRS

49BO3YUP40

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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