EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IJW60LAO6S
EPA CompTox	DTXSID5046198

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IJW60LAO6S

EPA CompTox

DTXSID5046198


InChI Key	LBERVHLCXUMDOT-MPZZESAYSA-N
Smiles	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI	InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1

InChI Key

LBERVHLCXUMDOT-MPZZESAYSA-N

Smiles

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

InChI

InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1

Property Name	Value
Molecular Formula	C29H46O3
Molecular Weight	442.34
AlogP	7.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	43.37
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H46O3

Molecular Weight

442.34

AlogP

7.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

43.37

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	5721-91-5
NORMAN SUSDAT
FDA SRS	IJW60LAO6S
PubChem	155143
ChemSpider	136680.0

Resources

Reference

CAS NUMBER

5721-91-5

NORMAN SUSDAT

FDA SRS

IJW60LAO6S

PubChem

155143

ChemSpider

136680.0

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 DECANOATE

Structure

Physicochemical Descriptors

Cross References