EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P4871S0YA9
EPA CompTox	DTXSID3047554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P4871S0YA9

EPA CompTox

DTXSID3047554


InChI Key	BCOXBEHFBZOJJZ-ARJAWSKDSA-N
Smiles	CCC=C/CCOC(=O)c1ccccc1
InChI	InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-

InChI Key

BCOXBEHFBZOJJZ-ARJAWSKDSA-N

Smiles

CCC=C/CCOC(=O)c1ccccc1

InChI

InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.12
AlogP	3.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H16O2

Molecular Weight

204.12

AlogP

3.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	25152-85-6
NORMAN SUSDAT
FDA SRS	P4871S0YA9
PubChem	5367706
ChemSpider	4519192.0

Resources

Reference

CAS NUMBER

25152-85-6

NORMAN SUSDAT

FDA SRS

P4871S0YA9

PubChem

5367706

ChemSpider

4519192.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(3Z)-HEX-3-EN-1-YL BENZOATE

Structure

Physicochemical Descriptors

Cross References