EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	42Q2XWA3AE
EPA CompTox	DTXSID20208288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

42Q2XWA3AE

EPA CompTox

DTXSID20208288


InChI Key	FRCZUGOIGNQOID-UHFFFAOYSA-N
Smiles	COc1c2ccccc2c(cc1)C#N
InChI	InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3

InChI Key

FRCZUGOIGNQOID-UHFFFAOYSA-N

Smiles

COc1c2ccccc2c(cc1)C#N

InChI

InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3

Property Name	Value
Molecular Formula	C12H9N1O1
Molecular Weight	183.07
AlogP	2.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	33.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9N1O1

Molecular Weight

183.07

AlogP

2.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

33.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5961-55-7
NORMAN SUSDAT
FDA SRS	42Q2XWA3AE
PubChem	80063
ChemSpider	72315.0

Resources

Reference

CAS NUMBER

5961-55-7

NORMAN SUSDAT

FDA SRS

42Q2XWA3AE

PubChem

80063

ChemSpider

72315.0

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

4-METHOXY-1-NAPHTHONITRILE

Structure

Physicochemical Descriptors

Cross References