EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VG4N58CX7V
EPA CompTox	DTXSID1066734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VG4N58CX7V

EPA CompTox

DTXSID1066734


InChI Key	YYXUAUNEFIARAF-UHFFFAOYSA-N
Smiles	c1c2ccccn2c(c1c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H15N/c1-3-9-16(10-4-1)19-15-18-13-7-8-14-21(18)20(19)17-11-5-2-6-12-17/h1-15H

InChI Key

YYXUAUNEFIARAF-UHFFFAOYSA-N

Smiles

c1c2ccccn2c(c1c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H15N/c1-3-9-16(10-4-1)19-15-18-13-7-8-14-21(18)20(19)17-11-5-2-6-12-17/h1-15H

Property Name	Value
Molecular Formula	C20H15N1
Molecular Weight	269.12
AlogP	5.27
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	4.41
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H15N1

Molecular Weight

269.12

AlogP

5.27

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

4.41

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	21812-61-3
NORMAN SUSDAT
FDA SRS	VG4N58CX7V
PubChem	89068
ChemSpider	80371.0

Resources

Reference

CAS NUMBER

21812-61-3

NORMAN SUSDAT

FDA SRS

VG4N58CX7V

PubChem

89068

ChemSpider

80371.0

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

INDOLIZINE, 2,3-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References