EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JTV63MA4Q6
EPA CompTox	DTXSID00166478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JTV63MA4Q6

EPA CompTox

DTXSID00166478


InChI Key	SZSZDBFJCQKTRG-UHFFFAOYSA-N
Smiles	N#Cc1cc2c(cc[nH]2)cc1
InChI	InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H

InChI Key

SZSZDBFJCQKTRG-UHFFFAOYSA-N

Smiles

N#Cc1cc2c(cc[nH]2)cc1

InChI

InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H

Property Name	Value
Molecular Formula	C9H6N2
Molecular Weight	142.05
AlogP	2.04
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	39.58
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H6N2

Molecular Weight

142.05

AlogP

2.04

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

39.58

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	15861-36-6
NORMAN SUSDAT
FDA SRS	JTV63MA4Q6
PubChem	85146
ChemSpider	11672.0

Resources

Reference

CAS NUMBER

15861-36-6

NORMAN SUSDAT

FDA SRS

JTV63MA4Q6

PubChem

85146

ChemSpider

11672.0

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

1H-INDOLE-6-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References