EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00TN4GS00S
EPA CompTox	DTXSID7045443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00TN4GS00S

EPA CompTox

DTXSID7045443


InChI Key	QRJOQYLXZPQQMX-FWROMSNXSA-N
Smiles	CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
InChI	InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,21+,22+,23-/m1/s1

InChI Key

QRJOQYLXZPQQMX-FWROMSNXSA-N

Smiles

CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C

InChI

InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,21+,22+,23-/m1/s1

Property Name	Value
Molecular Formula	C23H34O5
Molecular Weight	390.24
AlogP	3.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	80.67
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H34O5

Molecular Weight

390.24

AlogP

3.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

80.67

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	23930-37-2
NORMAN SUSDAT
FDA SRS	00TN4GS00S
PubChem	24733
ChemSpider	23124.0

Resources

Reference

CAS NUMBER

23930-37-2

NORMAN SUSDAT

FDA SRS

00TN4GS00S

PubChem

24733

ChemSpider

23124.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ALFADOLONE ACETATE

Structure

Physicochemical Descriptors

Cross References