EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	08O86EX0J4
EPA CompTox	DTXSID7047433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

08O86EX0J4

EPA CompTox

DTXSID7047433


InChI Key	WKRLQDKEXYKHJB-HFTRVMKXSA-N
Smiles	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
InChI	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

InChI Key

WKRLQDKEXYKHJB-HFTRVMKXSA-N

Smiles

C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O

InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

Property Name	Value
Molecular Formula	C18H20O2
Molecular Weight	268.15
AlogP	3.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H20O2

Molecular Weight

268.15

AlogP

3.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	474-86-2
NORMAN SUSDAT
FDA SRS	08O86EX0J4
PubChem	223368
ChemSpider	193995.0

Resources

Reference

CAS NUMBER

474-86-2

NORMAN SUSDAT

FDA SRS

08O86EX0J4

PubChem

223368

ChemSpider

193995.0

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

EQUILIN

Structure

Physicochemical Descriptors

Cross References