EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40722219

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40722219


InChI Key	QDJRRTQXKBQXKQ-UHFFFAOYSA-N
Smiles	CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(OC(C)(C)C)N2C(=O)OC(C)(C)C2=O)c(Cl)c1
InChI	InChI=1S/C37H52ClN3O7/c1-13-27(46-28-19-16-22(35(7,8)14-2)20-24(28)36(9,10)15-3)29(42)39-23-17-18-26(25(38)21-23)40-30(43)31(47-34(4,5)6)41-32(44)37(11,12)48-33(41)45/h16-21,27,31H,13-15H2,1-12H3,(H,39,42)(H,40,43)

InChI Key

QDJRRTQXKBQXKQ-UHFFFAOYSA-N

Smiles

CCC(Oc1ccc(cc1C(C)(C)CC)C(C)(C)CC)C(=O)Nc1ccc(NC(=O)C(OC(C)(C)C)N2C(=O)OC(C)(C)C2=O)c(Cl)c1

InChI

InChI=1S/C37H52ClN3O7/c1-13-27(46-28-19-16-22(35(7,8)14-2)20-24(28)36(9,10)15-3)29(42)39-23-17-18-26(25(38)21-23)40-30(43)31(47-34(4,5)6)41-32(44)37(11,12)48-33(41)45/h16-21,27,31H,13-15H2,1-12H3,(H,39,42)(H,40,43)

Property Name	Value
Molecular Formula	C37H52Cl1N3O7
Molecular Weight	685.35
AlogP	9.65
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	130.25
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C37H52Cl1N3O7

Molecular Weight

685.35

AlogP

9.65

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

130.25

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	54942-74-4
NORMAN SUSDAT
PubChem	57350869
ChemSpider	57522402.0

Resources

Reference

CAS NUMBER

54942-74-4

NORMAN SUSDAT

PubChem

57350869

ChemSpider

57522402.0

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

2-[2,4-BIS(2-METHYLBUTAN-2-YL)PHENOXY]-N-{4-[2-TERT-BUTOXY(5,5-DIMETHYL-2,4-DIOXO-1,3-OXAZOLIDIN-3-YL)ACETAMIDO]-3-CHLOROPHENYL}BUTANAMIDE

Structure

Physicochemical Descriptors

Cross References