EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9066546

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9066546


InChI Key	DOMRPZRFDJPHCC-UHFFFAOYSA-N
Smiles	N#CCCn1c(cc2c1cccc2)c1ccccc1
InChI	InChI=1S/C17H14N2/c18-11-6-12-19-16-10-5-4-9-15(16)13-17(19)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2

InChI Key

DOMRPZRFDJPHCC-UHFFFAOYSA-N

Smiles

N#CCCn1c(cc2c1cccc2)c1ccccc1

InChI

InChI=1S/C17H14N2/c18-11-6-12-19-16-10-5-4-9-15(16)13-17(19)14-7-2-1-3-8-14/h1-5,7-10,13H,6,12H2

Property Name	Value
Molecular Formula	C17H14N2
Molecular Weight	246.12
AlogP	4.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	28.72
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H14N2

Molecular Weight

246.12

AlogP

4.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

28.72

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	19931-87-4
NORMAN SUSDAT
PubChem	88312
ChemSpider	79671.0

Resources

Reference

CAS NUMBER

19931-87-4

NORMAN SUSDAT

PubChem

88312

ChemSpider

79671.0

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...

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Last update: Monday, 3 November 2025

1H-INDOLE-1-PROPANENITRILE, 2-PHENYL-

Structure

Physicochemical Descriptors

Cross References