EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AG97OFW8JW
EPA CompTox	DTXSID5061118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AG97OFW8JW

EPA CompTox

DTXSID5061118


InChI Key	DMCPFOBLJMLSNX-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=CN2)CC#N
InChI	InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

InChI Key

DMCPFOBLJMLSNX-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C(=CN2)CC#N

InChI

InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

Property Name	Value
Molecular Formula	C10H8N2
Molecular Weight	156.07
AlogP	2.23
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	39.58
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8N2

Molecular Weight

156.07

AlogP

2.23

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

39.58

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	771-51-7
NORMAN SUSDAT
FDA SRS	AG97OFW8JW
PubChem	351795
ChemSpider	312357.0

Resources

Reference

CAS NUMBER

771-51-7

NORMAN SUSDAT

FDA SRS

AG97OFW8JW

PubChem

351795

ChemSpider

312357.0

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-3-ACETONITRILE

Structure

Physicochemical Descriptors

Cross References