EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40153307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40153307


InChI Key	WWWZTNFXUQCUDS-JBQZZDHSSA-L
Smiles	[O-]S([O-])(=O)=O.CN(CCNC1=C(Cl)C=C(C=C1)N=NC1=NN(C)C=[N+]1C)C1=CC=C(C=C1)N=NC1=NN(C)C=[N+]1C
InChI	InChI=1S/C23H29ClN12/c1-32(19-9-6-17(7-10-19)26-28-22-30-35(4)15-33(22)2)13-12-25-21-11-8-18(14-20(21)24)27-29-23-31-36(5)16-34(23)3/h6-11,14-16,25H,12-13H2,1-5H3/q+2/b28-26+,29-27+

InChI Key

WWWZTNFXUQCUDS-JBQZZDHSSA-L

Smiles

[O-]S([O-])(=O)=O.CN(CCNC1=C(Cl)C=C(C=C1)N=NC1=NN(C)C=[N+]1C)C1=CC=C(C=C1)N=NC1=NN(C)C=[N+]1C

InChI

InChI=1S/C23H29ClN12/c1-32(19-9-6-17(7-10-19)26-28-22-30-35(4)15-33(22)2)13-12-25-21-11-8-18(14-20(21)24)27-29-23-31-36(5)16-34(23)3/h6-11,14-16,25H,12-13H2,1-5H3/q+2/b28-26+,29-27+

Property Name	Value
Molecular Formula	C23H29Cl1N12
Molecular Weight	508.23
AlogP	3.84
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	108.11
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C23H29Cl1N12

Molecular Weight

508.23

AlogP

3.84

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

108.11

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	121575-61-9
NORMAN SUSDAT
ChemSpider	57463963.0

Resources

Reference

CAS NUMBER

121575-61-9

NORMAN SUSDAT

ChemSpider

57463963.0

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

EINECS 310-163-2

Structure

Physicochemical Descriptors

Cross References