EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66M7JY2MZ9
EPA CompTox	DTXSID80235237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66M7JY2MZ9

EPA CompTox

DTXSID80235237


InChI Key	PKBZUGSITIBLFK-UHFFFAOYSA-N
Smiles	C=CC(=O)OCCCc1ccccc1
InChI	InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2

InChI Key

PKBZUGSITIBLFK-UHFFFAOYSA-N

Smiles

C=CC(=O)OCCCc1ccccc1

InChI

InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H14O2

Molecular Weight

190.1

AlogP

2.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85909-41-7
NORMAN SUSDAT
FDA SRS	66M7JY2MZ9
PubChem	576412
ChemSpider	118201.0

Resources

Reference

CAS NUMBER

85909-41-7

NORMAN SUSDAT

FDA SRS

66M7JY2MZ9

PubChem

576412

ChemSpider

118201.0

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 ACRYLATE

Structure

Physicochemical Descriptors

Cross References