EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77E58024IT
EPA CompTox	DTXSID80175225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77E58024IT

EPA CompTox

DTXSID80175225


InChI Key	UBMPKJKGUQDHRM-UHFFFAOYSA-N
Smiles	CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc12
InChI	InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3

InChI Key

UBMPKJKGUQDHRM-UHFFFAOYSA-N

Smiles

CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc12

InChI

InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3

Property Name	Value
Molecular Formula	C25H25N1O2
Molecular Weight	371.19
AlogP	6.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	31.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H25N1O2

Molecular Weight

371.19

AlogP

6.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

31.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	210179-46-7
NORMAN SUSDAT
FDA SRS	77E58024IT
PubChem	10547208
ChemSpider	8722599.0

Resources

Reference

CAS NUMBER

210179-46-7

NORMAN SUSDAT

FDA SRS

77E58024IT

PubChem

10547208

ChemSpider

8722599.0

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

JWH-081

Structure

Physicochemical Descriptors

Cross References