EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5HHK5TA5DD
EPA CompTox	DTXSID8057988

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5HHK5TA5DD

EPA CompTox

DTXSID8057988


InChI Key	LLQPHQFNMLZJMP-UHFFFAOYSA-N
Smiles	CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl
InChI	InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3

InChI Key

LLQPHQFNMLZJMP-UHFFFAOYSA-N

Smiles

CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl

InChI

InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3

Property Name	Value
Molecular Formula	C16H20Cl1N5O2
Molecular Weight	349.13
AlogP	2.71
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	73.02
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H20Cl1N5O2

Molecular Weight

349.13

AlogP

2.71

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

73.02

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	158237-07-1
NORMAN SUSDAT
FDA SRS	5HHK5TA5DD
PubChem	3081363
ChemSpider	2338981.0

Resources

Reference

CAS NUMBER

158237-07-1

NORMAN SUSDAT

FDA SRS

5HHK5TA5DD

PubChem

3081363

ChemSpider

2338981.0

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

Structure

Physicochemical Descriptors

Cross References