EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IIG3KVS651
EPA CompTox	DTXSID0070318

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IIG3KVS651

EPA CompTox

DTXSID0070318


InChI Key	NCPTYZLUYHXITE-UHFFFAOYSA-N
Smiles	C/C=C/C(=O)OCc1ccccc1
InChI	InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+

InChI Key

NCPTYZLUYHXITE-UHFFFAOYSA-N

Smiles

C/C=C/C(=O)OCc1ccccc1

InChI

InChI=1S/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+

Property Name	Value
Molecular Formula	C11H12O2
Molecular Weight	176.08
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12O2

Molecular Weight

176.08

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	65416-24-2
NORMAN SUSDAT
FDA SRS	IIG3KVS651
PubChem	97885
ChemSpider	88358.0

Resources

Reference

CAS NUMBER

65416-24-2

NORMAN SUSDAT

FDA SRS

IIG3KVS651

PubChem

97885

ChemSpider

88358.0

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

2-BUTENOIC ACID, PHENYLMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References