EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5JQ8U9U95X
EPA CompTox	DTXSID20167301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5JQ8U9U95X

EPA CompTox

DTXSID20167301


InChI Key	IPWOSICBVUXMML-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cccc2cc3cccc(OC(=O)C)c3c(OC(=O)C)c12
InChI	InChI=1S/C20H16O6/c1-11(21)24-16-8-4-6-14-10-15-7-5-9-17(25-12(2)22)19(15)20(18(14)16)26-13(3)23/h4-10H,1-3H3

InChI Key

IPWOSICBVUXMML-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cccc2cc3cccc(OC(=O)C)c3c(OC(=O)C)c12

InChI

InChI=1S/C20H16O6/c1-11(21)24-16-8-4-6-14-10-15-7-5-9-17(25-12(2)22)19(15)20(18(14)16)26-13(3)23/h4-10H,1-3H3

Property Name	Value
Molecular Formula	C20H16O6
Molecular Weight	352.09
AlogP	3.77
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	78.9
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H16O6

Molecular Weight

352.09

AlogP

3.77

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

78.9

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16203-97-7
NORMAN SUSDAT
FDA SRS	5JQ8U9U95X
PubChem	27751
ChemSpider	25820.0

Resources

Reference

CAS NUMBER

16203-97-7

NORMAN SUSDAT

FDA SRS

5JQ8U9U95X

PubChem

27751

ChemSpider

25820.0

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

ANTHRALIN TRIACETATE

Structure

Physicochemical Descriptors

Cross References