EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6B17HR0NG
EPA CompTox	DTXSID3032751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6B17HR0NG

EPA CompTox

DTXSID3032751


InChI Key	JAWNWEKHDFBPSG-UHFFFAOYSA-N
Smiles	N=C1NC(=N)C2=C1C=C1C=CC=CC1=C2
InChI	InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)

InChI Key

JAWNWEKHDFBPSG-UHFFFAOYSA-N

Smiles

N=C1NC(=N)C2=C1C=C1C=CC=CC1=C2

InChI

InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)

Property Name	Value
Molecular Formula	C12H9N3
Molecular Weight	195.08
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Polar Surface Area	59.73
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H9N3

Molecular Weight

195.08

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Polar Surface Area

59.73

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	65558-69-2
NORMAN SUSDAT
FDA SRS	W6B17HR0NG

Resources

Reference

CAS NUMBER

65558-69-2

NORMAN SUSDAT

FDA SRS

W6B17HR0NG

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

1,3-DIIMINOBENZ(F)ISOINDOLINE

Structure

Physicochemical Descriptors

Cross References