EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	428ZJ4SA35
EPA CompTox	DTXSID00234404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

428ZJ4SA35

EPA CompTox

DTXSID00234404


InChI Key	VECOJECXTIMSPX-UHFFFAOYSA-N
Smiles	O=C(CCC1CCCCC1)OCCCc1ccccc1
InChI	InChI=1S/C18H26O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2

InChI Key

VECOJECXTIMSPX-UHFFFAOYSA-N

Smiles

O=C(CCC1CCCCC1)OCCCc1ccccc1

InChI

InChI=1S/C18H26O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,17H,2,5-7,10-15H2

Property Name	Value
Molecular Formula	C18H26O2
Molecular Weight	274.19
AlogP	4.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H26O2

Molecular Weight

274.19

AlogP

4.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85204-27-9
NORMAN SUSDAT
FDA SRS	428ZJ4SA35
PubChem	94919
ChemSpider	85643.0

Resources

Reference

CAS NUMBER

85204-27-9

NORMAN SUSDAT

FDA SRS

428ZJ4SA35

PubChem

94919

ChemSpider

85643.0

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

3-PHENYLPROPYL CYCLOHEXANEPROPIONATE

Structure

Physicochemical Descriptors

Cross References