EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3068968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3068968


InChI Key	UDVIVSCMZQLZQL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)Nc1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc1
InChI	InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)

InChI Key

UDVIVSCMZQLZQL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)Nc1cc(NC2=NN(C(=O)C2)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc1

InChI

InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)

Property Name	Value
Molecular Formula	C29H36Cl4N4O2
Molecular Weight	612.16
AlogP	10.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	77.29
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H36Cl4N4O2

Molecular Weight

612.16

AlogP

10.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

77.29

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	54636-84-9
NORMAN SUSDAT
PubChem	108613
ChemSpider	97659.0

Resources

Reference

CAS NUMBER

54636-84-9

NORMAN SUSDAT

PubChem

108613

ChemSpider

97659.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRADECANAMIDE, N-[4-CHLORO-3-[[4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References