EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K57MOP2HM0
EPA CompTox	DTXSID20195907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K57MOP2HM0

EPA CompTox

DTXSID20195907


InChI Key	XOXYHGOIRWABTC-UHFFFAOYSA-N
Smiles	COc1cc2c(c(O)c1)c(=O)c1c(o2)ccc(O)c1
InChI	InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

InChI Key

XOXYHGOIRWABTC-UHFFFAOYSA-N

Smiles

COc1cc2c(c(O)c1)c(=O)c1c(o2)ccc(O)c1

InChI

InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

Property Name	Value
Molecular Formula	C14H10O5
Molecular Weight	258.05
AlogP	2.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	79.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H10O5

Molecular Weight

258.05

AlogP

2.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

79.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	437-50-3
NORMAN SUSDAT
FDA SRS	K57MOP2HM0
PubChem	5281636
ChemSpider	4444955.0

Resources

Reference

CAS NUMBER

437-50-3

NORMAN SUSDAT

FDA SRS

K57MOP2HM0

PubChem

5281636

ChemSpider

4444955.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

GENTISIN

Structure

Physicochemical Descriptors

Cross References