EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4R73K9MRMX
EPA CompTox	DTXSID80878527

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4R73K9MRMX

EPA CompTox

DTXSID80878527


InChI Key	RXXBBHGCAXVBES-XMUHMHRVSA-N
Smiles	O=C1C(O)=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1
InChI	InChI=1/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3

InChI Key

RXXBBHGCAXVBES-XMUHMHRVSA-N

Smiles

O=C1C(O)=C2CCC3C(CCC4(C)C3CCC4(O)C)C2(C)CC1

InChI

InChI=1/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3

Property Name	Value
Molecular Formula	C20H30O3
Molecular Weight	318.22
AlogP	4.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	57.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H30O3

Molecular Weight

318.22

AlogP

4.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

57.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	145-12-0
NORMAN SUSDAT
FDA SRS	4R73K9MRMX
PubChem	72061

Resources

Reference

CAS NUMBER

145-12-0

NORMAN SUSDAT

FDA SRS

4R73K9MRMX

PubChem

72061

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

OXYMESTERONE

Structure

Physicochemical Descriptors

Cross References