EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KWI7J0A2CC
EPA CompTox	DTXSID00197383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KWI7J0A2CC

EPA CompTox

DTXSID00197383


InChI Key	DANYIYRPLHHOCZ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)cc2O
InChI	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3

InChI Key

DANYIYRPLHHOCZ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1cc(=O)c2c(o1)cc(O)cc2O

InChI

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/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	480-44-4
NORMAN SUSDAT
FDA SRS	KWI7J0A2CC
PubChem	5280442
ChemSpider	4444099.0

Resources

Reference

CAS NUMBER

480-44-4

NORMAN SUSDAT

FDA SRS

KWI7J0A2CC

PubChem

5280442

ChemSpider

4444099.0

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

ACACETIN

Structure

Physicochemical Descriptors

Cross References