EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7K4CWX2LH4
EPA CompTox	DTXSID90190085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7K4CWX2LH4

EPA CompTox

DTXSID90190085


InChI Key	LTCYVXGIJJJJND-UHFFFAOYSA-N
Smiles	N#Cc1ccc(Nc2ccc(cc2)C#N)cc1
InChI	InChI=1S/C14H9N3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,17H

InChI Key

LTCYVXGIJJJJND-UHFFFAOYSA-N

Smiles

N#Cc1ccc(Nc2ccc(cc2)C#N)cc1

InChI

InChI=1S/C14H9N3/c15-9-11-1-5-13(6-2-11)17-14-7-3-12(10-16)4-8-14/h1-8,17H

Property Name	Value
Molecular Formula	C14H9N3
Molecular Weight	219.08
AlogP	3.17
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	59.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9N3

Molecular Weight

219.08

AlogP

3.17

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

59.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	36602-05-8
NORMAN SUSDAT
FDA SRS	7K4CWX2LH4
PubChem	98852
ChemSpider	89284.0

Resources

Reference

CAS NUMBER

36602-05-8

NORMAN SUSDAT

FDA SRS

7K4CWX2LH4

PubChem

98852

ChemSpider

89284.0

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

4,4'-IMINOBISBENZONITRILE

Structure

Physicochemical Descriptors

Cross References