EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20864500

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20864500


InChI Key	HSHHXSNAFDZIAR-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(Cl)C=C1C)C(N=NC=2C=C(Cl)C(=CC2Cl)C=3C=C(Cl)C(N=NC(C(=O)NC4=CC=C(Cl)C=C4C)C(=O)C)=CC3Cl)C(=O)C
InChI	InChI=1/C34H26Cl6N6O4/c1-15-9-19(35)5-7-27(15)41-33(49)31(17(3)47)45-43-29-13-23(37)21(11-25(29)39)22-12-26(40)30(14-24(22)38)44-46-32(18(4)48)34(50)42-28-8-6-20(36)10-16(28)2/h5-14,31-32H,1-4H3,(H,41,49)(H,42,50)

InChI Key

HSHHXSNAFDZIAR-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(Cl)C=C1C)C(N=NC=2C=C(Cl)C(=CC2Cl)C=3C=C(Cl)C(N=NC(C(=O)NC4=CC=C(Cl)C=C4C)C(=O)C)=CC3Cl)C(=O)C

InChI

InChI=1/C34H26Cl6N6O4/c1-15-9-19(35)5-7-27(15)41-33(49)31(17(3)47)45-43-29-13-23(37)21(11-25(29)39)22-12-26(40)30(14-24(22)38)44-46-32(18(4)48)34(50)42-28-8-6-20(36)10-16(28)2/h5-14,31-32H,1-4H3,(H,41,49)(H,42,50)

Property Name	Value
Molecular Formula	C34H26Cl6N6O4
Molecular Weight	792.01
AlogP	11.25
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	141.78
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C34H26Cl6N6O4

Molecular Weight

792.01

AlogP

11.25

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

141.78

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	14359-20-7
NORMAN SUSDAT
PubChem	85722

Resources

Reference

CAS NUMBER

14359-20-7

NORMAN SUSDAT

PubChem

85722

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

2,2'-[(2,2',5,5'-TETRACHLORO[1,1'-BIPHENYL]-4,4'-DIYL)BIS(AZO)]BIS[N-(4-CHLORO-O-TOLYL)-3-OXOBUTYRAMIDE]

Structure

Physicochemical Descriptors

Cross References