EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KU5R959MO7
EPA CompTox	DTXSID20197587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KU5R959MO7

EPA CompTox

DTXSID20197587


InChI Key	SQVXWIUVAILQRH-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)cc2
InChI	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3

InChI Key

SQVXWIUVAILQRH-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)cc2

InChI

InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3

Property Name	Value
Molecular Formula	C16H12O4
Molecular Weight	268.07
AlogP	3.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.67
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12O4

Molecular Weight

268.07

AlogP

3.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.67

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	487-24-1
NORMAN SUSDAT
FDA SRS	KU5R959MO7
PubChem	5320693
ChemSpider	4478714.0

Resources

Reference

CAS NUMBER

487-24-1

NORMAN SUSDAT

FDA SRS

KU5R959MO7

PubChem

5320693

ChemSpider

4478714.0

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

PRATOL

Structure

Physicochemical Descriptors

Cross References