EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8GN84GWX51
EPA CompTox	DTXSID5048712

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8GN84GWX51

EPA CompTox

DTXSID5048712


InChI Key	HHSXYDOROIURIP-FEZCWRLCSA-N
Smiles	CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C
InChI	InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

InChI Key

HHSXYDOROIURIP-FEZCWRLCSA-N

Smiles

CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C

InChI

InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1

Property Name	Value
Molecular Formula	C28H36O3
Molecular Weight	420.27
AlogP	6.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H36O3

Molecular Weight

420.27

AlogP

6.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1255-49-8
NORMAN SUSDAT
FDA SRS	8GN84GWX51
PubChem	14743
ChemSpider	14062.0

Resources

Reference

CAS NUMBER

1255-49-8

NORMAN SUSDAT

FDA SRS

8GN84GWX51

PubChem

14743

ChemSpider

14062.0

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 17-PHENYLPROPIONATE

Structure

Physicochemical Descriptors

Cross References