EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID901020313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID901020313


InChI Key	BIUKNRSGOGLWJB-NSYSGPAISA-N
Smiles	CCC12CC(O)CC1C1CCC3=C(CC=C(C3)OC)C1CC2
InChI	InChI=1S/C20H30O2/c1-3-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14(21)12-20/h5,14,17-19,21H,3-4,6-12H2,1-2H3/t14-,17-,18+,19+,20+/m1/s1

InChI Key

BIUKNRSGOGLWJB-NSYSGPAISA-N

Smiles

CCC12CC(O)CC1C1CCC3=C(CC=C(C3)OC)C1CC2

InChI

InChI=1S/C20H30O2/c1-3-20-9-8-17-16-7-5-15(22-2)10-13(16)4-6-18(17)19(20)11-14(21)12-20/h5,14,17-19,21H,3-4,6-12H2,1-2H3/t14-,17-,18+,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H30O2
Molecular Weight	302.22
AlogP	4.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H30O2

Molecular Weight

302.22

AlogP

4.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14507-49-4
NORMAN SUSDAT
PubChem	85746
ChemSpider	77337.0

Resources

Reference

CAS NUMBER

14507-49-4

NORMAN SUSDAT

PubChem

85746

ChemSpider

77337.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

13-ETHYL-3-METHOXYGONA-2,5(10)-DIEN-17BETA-OL

Structure

Physicochemical Descriptors

Cross References