EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TDG8048RDA
EPA CompTox	DTXSID30426077

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TDG8048RDA

EPA CompTox

DTXSID30426077


InChI Key	YSBFLLZNALVODA-RBUKOAKNSA-N
Smiles	CCCC(C)(C)C1=CC2=C(C=C1)C3CC(=CCC3C(O2)(C)C)C
InChI	InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1

InChI Key

YSBFLLZNALVODA-RBUKOAKNSA-N

Smiles

CCCC(C)(C)C1=CC2=C(C=C1)C3CC(=CCC3C(O2)(C)C)C

InChI

InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1

Property Name	Value
Molecular Formula	C22H32O1
Molecular Weight	312.25
AlogP	6.38
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H32O1

Molecular Weight

312.25

AlogP

6.38

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	259869-55-1
NORMAN SUSDAT
FDA SRS	TDG8048RDA
PubChem	6918505
ChemSpider	3575478.0

Resources

Reference

CAS NUMBER

259869-55-1

NORMAN SUSDAT

FDA SRS

TDG8048RDA

PubChem

6918505

ChemSpider

3575478.0

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-133

Structure

Physicochemical Descriptors

Cross References