EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80866702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80866702


InChI Key	KZUIYQJTUIACIG-YBZCJVABSA-N
Smiles	CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C
InChI	InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1

InChI Key

KZUIYQJTUIACIG-YBZCJVABSA-N

Smiles

CC(=O)C1(O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC12C

InChI

InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1

Property Name	Value
Molecular Formula	C21H28O3
Molecular Weight	328.2
AlogP	3.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H28O3

Molecular Weight

328.2

AlogP

3.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	58691-88-6
NORMAN SUSDAT
PubChem	68783
ChemSpider	62024.0

Resources

Reference

CAS NUMBER

58691-88-6

NORMAN SUSDAT

PubChem

68783

ChemSpider

62024.0

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

17-HYDROXY-6-METHYL-19-NORPREGNA-4,6-DIENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References