EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00219594

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00219594


InChI Key	OXCZDXQUUAGXKD-UHFFFAOYSA-N
Smiles	NC(=O)CC1(N=C(NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(cc1)c1ccccc1
InChI	InChI=1S/C19H14Cl6N4O/c20-18(21,22)15-27-16(19(23,24)25)29-17(28-15,10-14(26)30)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,26,30)(H,27,28,29)

InChI Key

OXCZDXQUUAGXKD-UHFFFAOYSA-N

Smiles

NC(=O)CC1(N=C(NC(=N1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c1ccc(cc1)c1ccccc1

InChI

InChI=1S/C19H14Cl6N4O/c20-18(21,22)15-27-16(19(23,24)25)29-17(28-15,10-14(26)30)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,26,30)(H,27,28,29)

Property Name	Value
Molecular Formula	C19H14Cl6N4O1
Molecular Weight	523.93
AlogP	6.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	80.83
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C19H14Cl6N4O1

Molecular Weight

523.93

AlogP

6.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

80.83

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	69432-53-7
NORMAN SUSDAT
PubChem	44146556
ChemSpider	21167982.0

Resources

Reference

CAS NUMBER

69432-53-7

NORMAN SUSDAT

PubChem

44146556

ChemSpider

21167982.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(1,1'-BIPHENYL)-4-YL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-ACETAMIDE

Structure

Physicochemical Descriptors

Cross References