EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240472


InChI Key	VMVKBYOKFOFDOD-UHFFFAOYSA-N
Smiles	N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1
InChI	InChI=1S/C21H17NO2/c22-14-19-20(23-15-17-8-3-1-4-9-17)12-7-13-21(19)24-16-18-10-5-2-6-11-18/h1-13H,15-16H2

InChI Key

VMVKBYOKFOFDOD-UHFFFAOYSA-N

Smiles

N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1

InChI

InChI=1S/C21H17NO2/c22-14-19-20(23-15-17-8-3-1-4-9-17)12-7-13-21(19)24-16-18-10-5-2-6-11-18/h1-13H,15-16H2

Property Name	Value
Molecular Formula	C21H17N1O2
Molecular Weight	315.13
AlogP	4.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	42.25
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H17N1O2

Molecular Weight

315.13

AlogP

4.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

42.25

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94088-47-8
NORMAN SUSDAT
PubChem	3023483
ChemSpider	2289680.0

Resources

Reference

CAS NUMBER

94088-47-8

NORMAN SUSDAT

PubChem

3023483

ChemSpider

2289680.0

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

2,6-BIS(PHENYLMETHOXY)BENZONITRILE

Structure

Physicochemical Descriptors

Cross References