EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H0KNQ242J5
EPA CompTox	DTXSID70151573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H0KNQ242J5

EPA CompTox

DTXSID70151573


InChI Key	PYHZLMFTKOTWGQ-WAUHAFJUSA-N
Smiles	CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1

InChI Key

PYHZLMFTKOTWGQ-WAUHAFJUSA-N

Smiles

CC(C)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C23H34O3/c1-14(2)21(25)26-20-8-7-18-17-6-5-15-13-16(24)9-11-22(15,3)19(17)10-12-23(18,20)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1

Property Name	Value
Molecular Formula	C23H34O3
Molecular Weight	358.25
AlogP	5.09
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H34O3

Molecular Weight

358.25

AlogP

5.09

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1169-49-9
NORMAN SUSDAT
FDA SRS	H0KNQ242J5
PubChem	92149
ChemSpider	83194.0

Resources

Reference

CAS NUMBER

1169-49-9

NORMAN SUSDAT

FDA SRS

H0KNQ242J5

PubChem

92149

ChemSpider

83194.0

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 ISOBUTYRATE

Structure

Physicochemical Descriptors

Cross References