EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CU3H37T766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CU3H37T766


InChI Key	KYHFRCPLIGODFH-UHFFFAOYSA-N
Smiles	[H+].O.O.[Cl-].CN(C)C(=O)c1nn(c(CNC(=O)CN)n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl
InChI	InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)

InChI Key

KYHFRCPLIGODFH-UHFFFAOYSA-N

Smiles

[H+].O.O.[Cl-].CN(C)C(=O)c1nn(c(CNC(=O)CN)n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl

InChI

InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)

Property Name	Value
Molecular Formula	C21H20Cl2N6O3
Molecular Weight	474.1
AlogP	2.92
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	126.7
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H20Cl2N6O3

Molecular Weight

474.1

AlogP

2.92

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

126.7

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	99593-25-6
NORMAN SUSDAT
FDA SRS	CU3H37T766

Resources

Reference

CAS NUMBER

99593-25-6

NORMAN SUSDAT

FDA SRS

CU3H37T766

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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