EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JV82PCF67H
EPA CompTox	DTXSID30171959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JV82PCF67H

EPA CompTox

DTXSID30171959


InChI Key	QLHZKPQKYARBGT-UHFFFAOYSA-N
Smiles	[O-]C(=O)Cc1c(cccc1)C#N
InChI	InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)

InChI Key

QLHZKPQKYARBGT-UHFFFAOYSA-N

Smiles

[O-]C(=O)Cc1c(cccc1)C#N

InChI

InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H7N1O2
Molecular Weight	161.05
AlogP	1.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	61.09
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H7N1O2

Molecular Weight

161.05

AlogP

1.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

61.09

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	18698-99-2
NORMAN SUSDAT
FDA SRS	JV82PCF67H
PubChem	87755
ChemSpider	79172.0

Resources

Reference

CAS NUMBER

18698-99-2

NORMAN SUSDAT

FDA SRS

JV82PCF67H

PubChem

87755

ChemSpider

79172.0

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

(2-CYANOPHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References