EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E01CPV5BWN
EPA CompTox	DTXSID60196054

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E01CPV5BWN

EPA CompTox

DTXSID60196054


InChI Key	QZBSQJAILQLCJF-UHFFFAOYSA-N
Smiles	N#CCCc1c[nH]c2c1cccc2
InChI	InChI=1S/C11H10N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4H2

InChI Key

QZBSQJAILQLCJF-UHFFFAOYSA-N

Smiles

N#CCCc1c[nH]c2c1cccc2

InChI

InChI=1S/C11H10N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4H2

Property Name	Value
Molecular Formula	C11H10N2
Molecular Weight	170.08
AlogP	2.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	39.58
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H10N2

Molecular Weight

170.08

AlogP

2.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

39.58

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4414-76-0
NORMAN SUSDAT
FDA SRS	E01CPV5BWN
PubChem	78128
ChemSpider	70505.0

Resources

Reference

CAS NUMBER

4414-76-0

NORMAN SUSDAT

FDA SRS

E01CPV5BWN

PubChem

78128

ChemSpider

70505.0

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-PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References