EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L80J0CWN29
EPA CompTox	DTXSID20864626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L80J0CWN29

EPA CompTox

DTXSID20864626


InChI Key	CCZXHOQYLPLQNP-UHFFFAOYSA-N
Smiles	CN1CC(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)C4CCCCC14
InChI	InChI=1S/C25H31NO3/c1-26-18-19(22-14-8-9-15-23(22)26)16-17-29-24(27)25(28,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-23,28H,8-9,14-18H2,1H3

InChI Key

CCZXHOQYLPLQNP-UHFFFAOYSA-N

Smiles

CN1CC(CCOC(=O)C(O)(c2ccccc2)c3ccccc3)C4CCCCC14

InChI

InChI=1S/C25H31NO3/c1-26-18-19(22-14-8-9-15-23(22)26)16-17-29-24(27)25(28,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-23,28H,8-9,14-18H2,1H3

Property Name	Value
Molecular Formula	C25H31N1O3
Molecular Weight	393.23
AlogP	3.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	49.77
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H31N1O3

Molecular Weight

393.23

AlogP

3.98

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

49.77

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	15687-33-9
NORMAN SUSDAT
FDA SRS	L80J0CWN29

Resources

Reference

CAS NUMBER

15687-33-9

NORMAN SUSDAT

FDA SRS

L80J0CWN29

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

METINDIZATE

Structure

Physicochemical Descriptors

Cross References