EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CEN78F7TEL
EPA CompTox	DTXSID60887177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CEN78F7TEL

EPA CompTox

DTXSID60887177


InChI Key	FKWGVMQNGUQXDN-QXHUJUBQSA-N
Smiles	CC/C=C/CCOC(=O)/C=C/c1ccccc1
InChI	InChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-12H,2,8,13H2,1H3/b4-3-,12-11?

InChI Key

FKWGVMQNGUQXDN-QXHUJUBQSA-N

Smiles

CC/C=C/CCOC(=O)/C=C/c1ccccc1

InChI

InChI=1S/C15H18O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-12H,2,8,13H2,1H3/b4-3-,12-11?

Property Name	Value
Molecular Formula	C15H18O2
Molecular Weight	230.13
AlogP	3.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H18O2

Molecular Weight

230.13

AlogP

3.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68133-75-5
NORMAN SUSDAT
FDA SRS	CEN78F7TEL
PubChem	5744267
ChemSpider	4675722.0

Resources

Reference

CAS NUMBER

68133-75-5

NORMAN SUSDAT

FDA SRS

CEN78F7TEL

PubChem

5744267

ChemSpider

4675722.0

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

2-PROPENOIC ACID, 3-PHENYL-, (3Z)-3-HEXEN-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References