EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90965018

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90965018


InChI Key	PGTKBBBKIKZMMD-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(Cl)C(=O)C(C)(C)C)CCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC
InChI	InChI=1/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)

InChI Key

PGTKBBBKIKZMMD-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(Cl)C(=O)C(C)(C)C)CCCOC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC

InChI

InChI=1/C33H46Cl2N2O4/c1-10-32(6,7)21-14-17-26(23(19-21)33(8,9)11-2)41-18-12-13-27(38)36-22-15-16-24(34)25(20-22)37-30(40)28(35)29(39)31(3,4)5/h14-17,19-20,28H,10-13,18H2,1-9H3,(H,36,38)(H,37,40)

Property Name	Value
Molecular Formula	C33H46Cl2N2O4
Molecular Weight	604.28
AlogP	9.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	91.48
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H46Cl2N2O4

Molecular Weight

604.28

AlogP

9.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

91.48

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	50771-78-3
NORMAN SUSDAT
PubChem	3016553

Resources

Reference

CAS NUMBER

50771-78-3

NORMAN SUSDAT

PubChem

3016553

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

N-[5-[[4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-1-OXOBUTYL]AMINO]-2-CHLOROPHENYL]-2-CHLORO-4,4-DIMETHYL-3-OXOVALERAMIDE

Structure

Physicochemical Descriptors

Cross References