EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1TG4H5H11J
EPA CompTox	DTXSID3022530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1TG4H5H11J

EPA CompTox

DTXSID3022530


InChI Key	KQMVAGISDHMXJJ-UHFFFAOYSA-N
Smiles	COc1cc2c(c(O)c1)c(=O)c(co2)c1ccc(O)cc1
InChI	InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

InChI Key

KQMVAGISDHMXJJ-UHFFFAOYSA-N

Smiles

COc1cc2c(c(O)c1)c(=O)c(co2)c1ccc(O)cc1

InChI

InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Property Name	Value
Molecular Formula	C16H12O5
Molecular Weight	284.07
AlogP	2.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	79.9
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H12O5

Molecular Weight

284.07

AlogP

2.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

79.9

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	552-59-0
NORMAN SUSDAT
FDA SRS	1TG4H5H11J
PubChem	5281804
ChemSpider	4445116.0

Resources

Reference

CAS NUMBER

552-59-0

NORMAN SUSDAT

FDA SRS

1TG4H5H11J

PubChem

5281804

ChemSpider

4445116.0

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

Physicochemical Descriptors

Cross References