EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70185419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70185419


InChI Key	KILNESORACOZGN-BHVANESWSA-N
Smiles	CCCCCCCCCCCCCCCCCCN(C(CC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC)C(=O)O)C(=O)C(C)C
InChI	InChI=1S/C43H64ClN3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-47(42(51)31(2)3)36(43(52)53)29-40(49)45-33-24-22-23-32(26-33)37(48)30-41(50)46-35-28-38(54-4)34(44)27-39(35)55-5/h22-24,26-28,31,36H,6-21,25,29-30H2,1-5H3,(H,45,49)(H,46,50)(H,52,53)/t36-/m0/s1

InChI Key

KILNESORACOZGN-BHVANESWSA-N

Smiles

CCCCCCCCCCCCCCCCCCN(C(CC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC)C(=O)O)C(=O)C(C)C

InChI

InChI=1S/C43H64ClN3O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-47(42(51)31(2)3)36(43(52)53)29-40(49)45-33-24-22-23-32(26-33)37(48)30-41(50)46-35-28-38(54-4)34(44)27-39(35)55-5/h22-24,26-28,31,36H,6-21,25,29-30H2,1-5H3,(H,45,49)(H,46,50)(H,52,53)/t36-/m0/s1

Property Name	Value
Molecular Formula	C43H64Cl1N3O8
Molecular Weight	785.44
AlogP	11.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	29.0
Polar Surface Area	158.32
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C43H64Cl1N3O8

Molecular Weight

785.44

AlogP

11.4

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

29.0

Polar Surface Area

158.32

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	31522-23-3
NORMAN SUSDAT
PubChem	56842250
ChemSpider	21167643.0

Resources

Reference

CAS NUMBER

31522-23-3

NORMAN SUSDAT

PubChem

56842250

ChemSpider

21167643.0

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

N-(3-(3-((4-CHLORO-2,5-DIMETHOXYPHENYL)AMINO)-1,3-DIOXOPROPYL)PHENYL)-N2-(2-METHYLPROPIONYL)-N2-OCTADECYL-L-ASPARAGINE

Structure

Physicochemical Descriptors

Cross References