EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44147RI31X
EPA CompTox	DTXSID00210965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44147RI31X

EPA CompTox

DTXSID00210965


InChI Key	HUKJQMKQFWYIHS-UHFFFAOYSA-N
Smiles	CCCCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc12
InChI	InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3

InChI Key

HUKJQMKQFWYIHS-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3

Property Name	Value
Molecular Formula	C25H25N1O1
Molecular Weight	355.19
AlogP	6.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	22.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H25N1O1

Molecular Weight

355.19

AlogP

6.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

22.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	619294-47-2
NORMAN SUSDAT
FDA SRS	44147RI31X
PubChem	44466638
ChemSpider	24623066.0

Resources

Reference

CAS NUMBER

619294-47-2

NORMAN SUSDAT

FDA SRS

44147RI31X

PubChem

44466638

ChemSpider

24623066.0

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-122

Structure

Physicochemical Descriptors

Cross References