EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5652105Y6S

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5652105Y6S


InChI Key	DJPZSBANTAQNFN-PXQJOHHUSA-N
Smiles	CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI	InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

InChI Key

DJPZSBANTAQNFN-PXQJOHHUSA-N

Smiles

CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

InChI

InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H30O3
Molecular Weight	330.22
AlogP	4.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H30O3

Molecular Weight

330.22

AlogP

4.45

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1045-69-8
NORMAN SUSDAT
FDA SRS	5652105Y6S
PubChem	92145
ChemSpider	83191.0

Resources

Reference

CAS NUMBER

1045-69-8

NORMAN SUSDAT

FDA SRS

5652105Y6S

PubChem

92145

ChemSpider

83191.0

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

TESTOSTERONE ACETATE

Structure

Physicochemical Descriptors

Cross References