EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OON9AVW1T3

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OON9AVW1T3


InChI Key	PDOCBJADCWMDGL-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)c2ncc(c(N)n2)c3cc(Cl)cc(Cl)c3Cl
InChI	InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)

InChI Key

PDOCBJADCWMDGL-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)c2ncc(c(N)n2)c3cc(Cl)cc(Cl)c3Cl

InChI

InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)

Property Name	Value
Molecular Formula	C15H16Cl3N5
Molecular Weight	371.05
AlogP	3.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	59.01
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H16Cl3N5

Molecular Weight

371.05

AlogP

3.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

59.01

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	130800-90-7
NORMAN SUSDAT
FDA SRS	OON9AVW1T3

Resources

Reference

CAS NUMBER

130800-90-7

NORMAN SUSDAT

FDA SRS

OON9AVW1T3

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

SIPATRIGINE

Structure

Physicochemical Descriptors

Cross References