EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77MPX3N42I
EPA CompTox	DTXSID6057615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77MPX3N42I

EPA CompTox

DTXSID6057615


InChI Key	QNQZBKQEIFTHFZ-GOSISDBHSA-N
Smiles	CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

InChI Key

QNQZBKQEIFTHFZ-GOSISDBHSA-N

Smiles

CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1

InChI

InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

Property Name	Value
Molecular Formula	C21H30Cl2N2O5
Molecular Weight	460.15
AlogP	4.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	99.43
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H30Cl2N2O5

Molecular Weight

460.15

AlogP

4.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

99.43

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	107097-80-3
NORMAN SUSDAT
FDA SRS	77MPX3N42I
PubChem	65937

Resources

Reference

CAS NUMBER

107097-80-3

NORMAN SUSDAT

FDA SRS

77MPX3N42I

PubChem

65937

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

LOXIGLUMIDE

Structure

Physicochemical Descriptors

Cross References