EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LAD1UQ73BE
EPA CompTox	DTXSID2046961

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LAD1UQ73BE

EPA CompTox

DTXSID2046961


InChI Key	IEKOTSCYBBDIJC-UHFFFAOYSA-N
Smiles	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)

InChI Key

IEKOTSCYBBDIJC-UHFFFAOYSA-N

Smiles

CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1

InChI

InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)

Property Name	Value
Molecular Formula	C22H32Cl2N2O4
Molecular Weight	458.17
AlogP	5.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	90.2
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H32Cl2N2O4

Molecular Weight

458.17

AlogP

5.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

90.2

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	97964-56-2
NORMAN SUSDAT
FDA SRS	LAD1UQ73BE

Resources

Reference

CAS NUMBER

97964-56-2

NORMAN SUSDAT

FDA SRS

LAD1UQ73BE

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

LORGLUMIDE

Structure

Physicochemical Descriptors

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