EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T27V33219F
EPA CompTox	DTXSID80185501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T27V33219F

EPA CompTox

DTXSID80185501


InChI Key	CNTCHEBQQFICNR-UHFFFAOYSA-N
Smiles	CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C
InChI	InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3

InChI Key

CNTCHEBQQFICNR-UHFFFAOYSA-N

Smiles

CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC)C

InChI

InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3

Property Name	Value
Molecular Formula	C26H27N1O2
Molecular Weight	385.2
AlogP	6.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	31.23
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H27N1O2

Molecular Weight

385.2

AlogP

6.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

31.23

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	316189-74-9
NORMAN SUSDAT
FDA SRS	T27V33219F
PubChem	45272116
ChemSpider	24628229.0

Resources

Reference

CAS NUMBER

316189-74-9

NORMAN SUSDAT

FDA SRS

T27V33219F

PubChem

45272116

ChemSpider

24628229.0

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-098

Structure

Physicochemical Descriptors

Cross References