EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T7ZM08F7FU
EPA CompTox	DTXSID40166896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T7ZM08F7FU

EPA CompTox

DTXSID40166896


InChI Key	IVFYLRMMHVYGJH-VLOLGRDOSA-N
Smiles	C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
InChI	InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

InChI Key

IVFYLRMMHVYGJH-VLOLGRDOSA-N

Smiles

C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12

InChI

InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

Property Name	Value
Molecular Formula	C21H32O2
Molecular Weight	316.24
AlogP	4.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H32O2

Molecular Weight

316.24

AlogP

4.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1605-89-6
NORMAN SUSDAT
FDA SRS	T7ZM08F7FU
PubChem	102146
ChemSpider	92280.0

Resources

Reference

CAS NUMBER

1605-89-6

NORMAN SUSDAT

FDA SRS

T7ZM08F7FU

PubChem

102146

ChemSpider

92280.0

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

BOLASTERONE

Structure

Physicochemical Descriptors

Cross References