EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6DJ32STZ5W
EPA CompTox	DTXSID6048252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6DJ32STZ5W

EPA CompTox

DTXSID6048252


InChI Key	XGLHZTBDUXXHOM-WMZJFQQLSA-N
Smiles	C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl
InChI	InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-

InChI Key

XGLHZTBDUXXHOM-WMZJFQQLSA-N

Smiles

C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl

InChI

InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-

Property Name	Value
Molecular Formula	C10H6Cl3N3
Molecular Weight	272.96
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	30.71
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H6Cl3N3

Molecular Weight

272.96

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

30.71

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	117857-45-1
NORMAN SUSDAT
FDA SRS	6DJ32STZ5W
PubChem	3034012
ChemSpider	2298566.0

Resources

Reference

CAS NUMBER

117857-45-1

NORMAN SUSDAT

FDA SRS

6DJ32STZ5W

PubChem

3034012

ChemSpider

2298566.0

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

LORECLEZOLE

Structure

Physicochemical Descriptors

Cross References