EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7W4V7EEP5V
EPA CompTox	DTXSID60173704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7W4V7EEP5V

EPA CompTox

DTXSID60173704


InChI Key	LXKNAUOWEJWGTE-UHFFFAOYSA-N
Smiles	COc1cc(CC#N)ccc1
InChI	InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3

InChI Key

LXKNAUOWEJWGTE-UHFFFAOYSA-N

Smiles

COc1cc(CC#N)ccc1

InChI

InChI=1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3

Property Name	Value
Molecular Formula	C9H9N1O1
Molecular Weight	147.07
AlogP	1.76
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	33.02
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9N1O1

Molecular Weight

147.07

AlogP

1.76

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

33.02

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	19924-43-7
NORMAN SUSDAT
FDA SRS	7W4V7EEP5V
PubChem	88310
ChemSpider	79669.0

Resources

Reference

CAS NUMBER

19924-43-7

NORMAN SUSDAT

FDA SRS

7W4V7EEP5V

PubChem

88310

ChemSpider

79669.0

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

(3-METHOXYPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References