EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YFS274763Y
EPA CompTox	DTXSID60159482

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YFS274763Y

EPA CompTox

DTXSID60159482


InChI Key	YPVUHOBTCWJYNQ-SLHNCBLASA-N
Smiles	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4
InChI	InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

InChI Key

YPVUHOBTCWJYNQ-SLHNCBLASA-N

Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4

InChI

InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Property Name	Value
Molecular Formula	C20H28O2
Molecular Weight	300.21
AlogP	4.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H28O2

Molecular Weight

300.21

AlogP

4.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	13563-60-5
NORMAN SUSDAT
FDA SRS	YFS274763Y
PubChem	65606
ChemSpider	59047.0

Resources

Reference

CAS NUMBER

13563-60-5

NORMAN SUSDAT

FDA SRS

YFS274763Y

PubChem

65606

ChemSpider

59047.0

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

NORGESTERONE

Structure

Physicochemical Descriptors

Cross References