EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1P35MD5C1F
EPA CompTox	DTXSID10868613

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1P35MD5C1F

EPA CompTox

DTXSID10868613


InChI Key	VDKMYSMWQCFYBQ-UHFFFAOYSA-N
Smiles	CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc2ccccc2
InChI	InChI=1S/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3

InChI Key

VDKMYSMWQCFYBQ-UHFFFAOYSA-N

Smiles

CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc2ccccc2

InChI

InChI=1S/C23H31NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,24-25H,4,14-17H2,1-3H3

Property Name	Value
Molecular Formula	C23H31N1O3
Molecular Weight	369.23
AlogP	4.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	58.56
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H31N1O3

Molecular Weight

369.23

AlogP

4.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

58.56

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	81447-80-5
NORMAN SUSDAT
FDA SRS	1P35MD5C1F

Resources

Reference

CAS NUMBER

81447-80-5

NORMAN SUSDAT

FDA SRS

1P35MD5C1F

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

DIPRAFENONE

Structure

Physicochemical Descriptors

Cross References