EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IL6ZSG07I5
EPA CompTox	DTXSID40863217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IL6ZSG07I5

EPA CompTox

DTXSID40863217


InChI Key	OHHIAWWXDMYFGP-UHFFFAOYSA-N
Smiles	OC(CNc1ncccn1)c2ccccc2
InChI	InChI=1S/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)

InChI Key

OHHIAWWXDMYFGP-UHFFFAOYSA-N

Smiles

OC(CNc1ncccn1)c2ccccc2

InChI

InChI=1S/C12H13N3O/c16-11(10-5-2-1-3-6-10)9-15-12-13-7-4-8-14-12/h1-8,11,16H,9H2,(H,13,14,15)

Property Name	Value
Molecular Formula	C12H13N3O1
Molecular Weight	215.11
AlogP	1.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.04
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H13N3O1

Molecular Weight

215.11

AlogP

1.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.04

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3607-24-7
NORMAN SUSDAT
FDA SRS	IL6ZSG07I5

Resources

Reference

CAS NUMBER

3607-24-7

NORMAN SUSDAT

FDA SRS

IL6ZSG07I5

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

FENYRIPOL

Structure

Physicochemical Descriptors

Cross References