EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	326A2F5H4S
EPA CompTox	DTXSID9066883

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

326A2F5H4S

EPA CompTox

DTXSID9066883


InChI Key	HXXLWTPFYWMBSC-QZQOTICOSA-N
Smiles	OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c(Cl)c1
InChI	InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2

InChI Key

HXXLWTPFYWMBSC-QZQOTICOSA-N

Smiles

OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+]([O-])=O)c(Cl)c1

InChI

InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2

Property Name	Value
Molecular Formula	C16H15Cl3N4O4
Molecular Weight	432.02
AlogP	4.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	111.56
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H15Cl3N4O4

Molecular Weight

432.02

AlogP

4.76

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

111.56

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	23355-64-8
NORMAN SUSDAT
FDA SRS	326A2F5H4S
ChemSpider	29561.0

Resources

Reference

CAS NUMBER

23355-64-8

NORMAN SUSDAT

FDA SRS

326A2F5H4S

ChemSpider

29561.0

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

C.I. DISPERSE BROWN 1

Structure

Physicochemical Descriptors

Cross References