EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YL4TY9WH22

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YL4TY9WH22


InChI Key	KDRKQBMPDQDAJW-UHFFFAOYSA-N
Smiles	[Cl-].[Cl-].NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23.[H+].[H+];NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23
InChI	InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-25,27,30H,1,6-11,22H2

InChI Key

KDRKQBMPDQDAJW-UHFFFAOYSA-N

Smiles

[Cl-].[Cl-].NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23.[H+].[H+];NCCCNc1ccc2N(CCNCCO)Nc3c4C(=O)C=CC(=O)c4c(O)c1c23

InChI

InChI=1S/C21H25N5O4/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,23-25,27,30H,1,6-11,22H2

Property Name	Value
Molecular Formula	C21H25N5O4
Molecular Weight	411.19
AlogP	0.97
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	139.95
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H25N5O4

Molecular Weight

411.19

AlogP

0.97

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

139.95

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	105118-12-5
NORMAN SUSDAT
FDA SRS	YL4TY9WH22

Resources

Reference

CAS NUMBER

105118-12-5

NORMAN SUSDAT

FDA SRS

YL4TY9WH22

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

PIROXANTRONE

Structure

Physicochemical Descriptors

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