EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60887218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60887218


InChI Key	DVHGIHSWUYRIPZ-QHHAFSJGSA-N
Smiles	C/C=C/C(=O)OCCc1ccccc1
InChI	InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+

InChI Key

DVHGIHSWUYRIPZ-QHHAFSJGSA-N

Smiles

C/C=C/C(=O)OCCc1ccccc1

InChI

InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.1
AlogP	2.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
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

4.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68141-20-8
NORMAN SUSDAT
PubChem	5354304
ChemSpider	4510524.0

Resources

Reference

CAS NUMBER

68141-20-8

NORMAN SUSDAT

PubChem

5354304

ChemSpider

4510524.0

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-PHENYLETHYL ESTER, (2E)-

Structure

Physicochemical Descriptors

Cross References