EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GLI733V999
EPA CompTox	DTXSID50160082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GLI733V999

EPA CompTox

DTXSID50160082


InChI Key	WXGVASWIUBFCHW-UHFFFAOYSA-N
Smiles	CC(=O)C(=Cc1cccc(c1)C#N)C(C)=O
InChI	InChI=1S/C13H11NO2/c1-9(15)13(10(2)16)7-11-4-3-5-12(6-11)8-14/h3-7H,1-2H3

InChI Key

WXGVASWIUBFCHW-UHFFFAOYSA-N

Smiles

CC(=O)C(=Cc1cccc(c1)C#N)C(C)=O

InChI

InChI=1S/C13H11NO2/c1-9(15)13(10(2)16)7-11-4-3-5-12(6-11)8-14/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C13H11N1O2
Molecular Weight	213.08
AlogP	2.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	57.93
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H11N1O2

Molecular Weight

213.08

AlogP

2.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

57.93

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	137109-71-8
NORMAN SUSDAT
FDA SRS	GLI733V999

Resources

Reference

CAS NUMBER

137109-71-8

NORMAN SUSDAT

FDA SRS

GLI733V999

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

BALAZIPONE

Structure

Physicochemical Descriptors

Cross References