EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2955WP594O
EPA CompTox	DTXSID80864122

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2955WP594O

EPA CompTox

DTXSID80864122


InChI Key	GCFAUZGWPDYAJN-VAWYXSNFSA-N
Smiles	O=C(OC1CCCCC1)C=CC=2C=CC=CC2
InChI	InChI=1/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2

InChI Key

GCFAUZGWPDYAJN-VAWYXSNFSA-N

Smiles

O=C(OC1CCCCC1)C=CC=2C=CC=CC2

InChI

InChI=1/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2

Property Name	Value
Molecular Formula	C15H18O2
Molecular Weight	230.13
AlogP	3.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H18O2

Molecular Weight

230.13

AlogP

3.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	138964-30-4
NORMAN SUSDAT
FDA SRS	2955WP594O
PubChem	5357153

Resources

Reference

CAS NUMBER

138964-30-4

NORMAN SUSDAT

FDA SRS

2955WP594O

PubChem

5357153

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

CYCLOHEXYL CINNAMATE

Structure

Physicochemical Descriptors

Cross References