EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00359020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00359020


InChI Key	NTLCSWYRVIMNEI-UHFFFAOYSA-N
Smiles	ClC1=CC=CC=C1N1NN=NC1=O
InChI	InChI=1S/C7H5ClN4O/c8-5-3-1-2-4-6(5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)

InChI Key

NTLCSWYRVIMNEI-UHFFFAOYSA-N

Smiles

ClC1=CC=CC=C1N1NN=NC1=O

InChI

InChI=1S/C7H5ClN4O/c8-5-3-1-2-4-6(5)12-7(13)9-10-11-12/h1-4H,(H,9,11,13)

Property Name	Value
Molecular Formula	C7H5Cl1N4O1
Molecular Weight	196.02
AlogP	1.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.83
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H5Cl1N4O1

Molecular Weight

196.02

AlogP

1.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.83

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	98377-35-6
NORMAN SUSDAT
PubChem	931764
ChemSpider	811920.0

Resources

Reference

CAS NUMBER

98377-35-6

NORMAN SUSDAT

PubChem

931764

ChemSpider

811920.0

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

FENTRAZAMIDE METABOLITE SOLUTION

Structure

Physicochemical Descriptors

Cross References