EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X188638Y2V
EPA CompTox	DTXSID50894759

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X188638Y2V

EPA CompTox

DTXSID50894759


InChI Key	SVDHSZFEQYXRDC-UHFFFAOYSA-N
Smiles	O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCCCC3)C
InChI	InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

InChI Key

SVDHSZFEQYXRDC-UHFFFAOYSA-N

Smiles

O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N3CCCCC3)C

InChI

InChI=1/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3

Property Name	Value
Molecular Formula	C24H31NO
Molecular Weight	349.24
AlogP	5.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	20.31
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H31NO

Molecular Weight

349.24

AlogP

5.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

20.31

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	467-83-4
NORMAN SUSDAT
FDA SRS	X188638Y2V
PubChem	13331

Resources

Reference

CAS NUMBER

467-83-4

NORMAN SUSDAT

FDA SRS

X188638Y2V

PubChem

13331

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

DIPIPANONE

Structure

Physicochemical Descriptors

Cross References