EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7PK1H9HDST
EPA CompTox	DTXSID40200486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7PK1H9HDST

EPA CompTox

DTXSID40200486


InChI Key	ZHGKQUXXASLVQQ-UHFFFAOYSA-N
Smiles	CCCCc1c(C(=O)c2ccc(O)cc2)c2c(o1)cccc2
InChI	InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3

InChI Key

ZHGKQUXXASLVQQ-UHFFFAOYSA-N

Smiles

CCCCc1c(C(=O)c2ccc(O)cc2)c2c(o1)cccc2

InChI

InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3

Property Name	Value
Molecular Formula	C19H18O3
Molecular Weight	294.13
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.44
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H18O3

Molecular Weight

294.13

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.44

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	52490-15-0
NORMAN SUSDAT
FDA SRS	7PK1H9HDST
PubChem	96670
ChemSpider	87277.0

Resources

Reference

CAS NUMBER

52490-15-0

NORMAN SUSDAT

FDA SRS

7PK1H9HDST

PubChem

96670

ChemSpider

87277.0

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

L-3372

Structure

Physicochemical Descriptors

Cross References