EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F96VX65849
EPA CompTox	DTXSID101023575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F96VX65849

EPA CompTox

DTXSID101023575


InChI Key	LAHDERDHXJFFJU-KBFYUGGWSA-N
Smiles	O=C(OC1C2C3N4C(O)C(CC)C2CC4C5N(C=6C=CC=CC6C15C3)C)CCl
InChI	InChI=1/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3

InChI Key

LAHDERDHXJFFJU-KBFYUGGWSA-N

Smiles

O=C(OC1C2C3N4C(O)C(CC)C2CC4C5N(C=6C=CC=CC6C15C3)C)CCl

InChI

InChI=1/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3

Property Name	Value
Molecular Formula	C22H27ClN2O3
Molecular Weight	402.17
AlogP	2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	53.01
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H27ClN2O3

Molecular Weight

402.17

AlogP

2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

53.01

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	47562-08-3
NORMAN SUSDAT
FDA SRS	F96VX65849
PubChem	20054958

Resources

Reference

CAS NUMBER

47562-08-3

NORMAN SUSDAT

FDA SRS

F96VX65849

PubChem

20054958

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

LORAJMINE

Structure

Physicochemical Descriptors

Cross References