EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40886461

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40886461


InChI Key	KRNURAJANZKGQN-IBIBRXRCSA-N
Smiles	CC=C(/C)C(=O)OC/C=C/c1ccccc1
InChI	InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+

InChI Key

KRNURAJANZKGQN-IBIBRXRCSA-N

Smiles

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

InChI

InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+

Property Name	Value
Molecular Formula	C14H16O2
Molecular Weight	216.12
AlogP	3.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H16O2

Molecular Weight

216.12

AlogP

3.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	61792-12-9
NORMAN SUSDAT
PubChem	5367766
ChemSpider	4519249.0

Resources

Reference

CAS NUMBER

61792-12-9

NORMAN SUSDAT

PubChem

5367766

ChemSpider

4519249.0

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...

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Last update: Monday, 3 November 2025

2-BUTENOIC ACID, 2-METHYL-, 3-PHENYL-2-PROPEN-1-YL ESTER, (2E)-

Structure

Physicochemical Descriptors

Cross References