EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	617O238A6V

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

617O238A6V


InChI Key	FJOVMPVGUBUBRT-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(COCCOCCN)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C
InChI	InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18-19H,4,8-12,25H2,1-3H3

InChI Key

FJOVMPVGUBUBRT-UHFFFAOYSA-N

Smiles

CCOC(=O)C1=C(COCCOCCN)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C

InChI

InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18-19H,4,8-12,25H2,1-3H3

Property Name	Value
Molecular Formula	C22H28Cl2N2O6
Molecular Weight	486.13
AlogP	3.15
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	109.44
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H28Cl2N2O6

Molecular Weight

486.13

AlogP

3.15

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

109.44

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	115972-78-6
NORMAN SUSDAT
FDA SRS	617O238A6V

Resources

Reference

CAS NUMBER

115972-78-6

NORMAN SUSDAT

FDA SRS

617O238A6V

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OLRADIPINE

Structure

Physicochemical Descriptors

Cross References