EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E95RTO3YQR
EPA CompTox	DTXSID90974706

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E95RTO3YQR

EPA CompTox

DTXSID90974706


InChI Key	CUKSFECWKQBVED-INIZCTEOSA-N
Smiles	CC(C)=CC(=O)O[C@H]1Cc2cc3C=CC(=O)Oc3cc2OC1(C)C
InChI	InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

InChI Key

CUKSFECWKQBVED-INIZCTEOSA-N

Smiles

CC(C)=CC(=O)O[C@H]1Cc2cc3C=CC(=O)Oc3cc2OC1(C)C

InChI

InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

Property Name	Value
Molecular Formula	C19H20O5
Molecular Weight	328.13
AlogP	3.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	65.74
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20O5

Molecular Weight

328.13

AlogP

3.38

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

65.74

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	5928-25-6
NORMAN SUSDAT
FDA SRS	E95RTO3YQR

Resources

Reference

CAS NUMBER

5928-25-6

NORMAN SUSDAT

FDA SRS

E95RTO3YQR

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

DECURSIN

Structure

Physicochemical Descriptors

Cross References