EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TC5TH7Q6CZ
EPA CompTox	DTXSID90879409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TC5TH7Q6CZ

EPA CompTox

DTXSID90879409


InChI Key	AKGUXECGGCUDCV-UXBLZVDNSA-N
Smiles	O=C(N)NN=CC=1C=CC=CC1
InChI	InChI=1/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)

InChI Key

AKGUXECGGCUDCV-UXBLZVDNSA-N

Smiles

O=C(N)NN=CC=1C=CC=CC1

InChI

InChI=1/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)

Property Name	Value
Molecular Formula	C8H9N3O
Molecular Weight	163.07
AlogP	1.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	68.47
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N3O

Molecular Weight

163.07

AlogP

1.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

68.47

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1574-10-3
NORMAN SUSDAT
FDA SRS	TC5TH7Q6CZ
PubChem	6861419

Resources

Reference

CAS NUMBER

1574-10-3

NORMAN SUSDAT

FDA SRS

TC5TH7Q6CZ

PubChem

6861419

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

BENZALDEHYDE SEMICARBAZONE

Structure

Physicochemical Descriptors

Cross References