EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q5A78AM7NA
EPA CompTox	DTXSID70180025

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q5A78AM7NA

EPA CompTox

DTXSID70180025


InChI Key	JMCYJDYOEWQZDE-UHFFFAOYSA-N
Smiles	c1c(cc2ccccn12)c1ccccc1
InChI	InChI=1S/C14H11N/c1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h1-11H

InChI Key

JMCYJDYOEWQZDE-UHFFFAOYSA-N

Smiles

c1c(cc2ccccn12)c1ccccc1

InChI

InChI=1S/C14H11N/c1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h1-11H

Property Name	Value
Molecular Formula	C14H11N1
Molecular Weight	193.09
AlogP	3.61
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	4.41
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H11N1

Molecular Weight

193.09

AlogP

3.61

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

4.41

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	25379-20-8
NORMAN SUSDAT
FDA SRS	Q5A78AM7NA
PubChem	96128
ChemSpider	81788.0

Resources

Reference

CAS NUMBER

25379-20-8

NORMAN SUSDAT

FDA SRS

Q5A78AM7NA

PubChem

96128

ChemSpider

81788.0

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

2-PHENYLINDOLIZINE

Structure

Physicochemical Descriptors

Cross References