EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J24J523HA9
EPA CompTox	DTXSID40205779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J24J523HA9

EPA CompTox

DTXSID40205779


InChI Key	XXLKCUTUGWSJJO-UHFFFAOYSA-N
Smiles	CC(=O)OC1=CC=CC=C1C#N
InChI	InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3

InChI Key

XXLKCUTUGWSJJO-UHFFFAOYSA-N

Smiles

CC(=O)OC1=CC=CC=C1C#N

InChI

InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7N1O2
Molecular Weight	161.05
AlogP	1.48
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	50.09
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H7N1O2

Molecular Weight

161.05

AlogP

1.48

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

50.09

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5715-02-6
NORMAN SUSDAT
FDA SRS	J24J523HA9
PubChem	79791
ChemSpider	72084.0

Resources

Reference

CAS NUMBER

5715-02-6

NORMAN SUSDAT

FDA SRS

J24J523HA9

PubChem

79791

ChemSpider

72084.0

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-CYANOPHENYL ACETATE

Structure

Physicochemical Descriptors

Cross References