EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70166783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70166783


InChI Key	KPIZWRFKCSLGQK-UHFFFAOYSA-N
Smiles	COc1ccc2ccccc2c1C#N
InChI	InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7H,1H3

InChI Key

KPIZWRFKCSLGQK-UHFFFAOYSA-N

Smiles

COc1ccc2ccccc2c1C#N

InChI

InChI=1S/C12H9NO/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/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	16000-39-8
NORMAN SUSDAT
PubChem	85232
ChemSpider	76865.0

Resources

Reference

CAS NUMBER

16000-39-8

NORMAN SUSDAT

PubChem

85232

ChemSpider

76865.0

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

2-METHOXY-1-NAPHTHONITRILE

Structure

Physicochemical Descriptors

Cross References