EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20199581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20199581


InChI Key	DKGMALJGFUHPGB-UHFFFAOYSA-N
Smiles	N#CCC1=CC(OC2=CC=CC=C2)=CC=C1
InChI	InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2

InChI Key

DKGMALJGFUHPGB-UHFFFAOYSA-N

Smiles

N#CCC1=CC(OC2=CC=CC=C2)=CC=C1

InChI

InChI=1S/C14H11NO/c15-10-9-12-5-4-8-14(11-12)16-13-6-2-1-3-7-13/h1-8,11H,9H2

Property Name	Value
Molecular Formula	C14H11N1O1
Molecular Weight	209.08
AlogP	3.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	33.02
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11N1O1

Molecular Weight

209.08

AlogP

3.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

33.02

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	51632-29-2
NORMAN SUSDAT
PubChem	40075
ChemSpider	36623.0

Resources

Reference

CAS NUMBER

51632-29-2

NORMAN SUSDAT

PubChem

40075

ChemSpider

36623.0

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

ACETONITRILE, (M-PHENOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References