EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OU93QEL83U
EPA CompTox	DTXSID20154539

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OU93QEL83U

EPA CompTox

DTXSID20154539


InChI Key	MOVRKLZUVNCBIP-RFZYENFJSA-N
Smiles	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChI	InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

InChI Key

MOVRKLZUVNCBIP-RFZYENFJSA-N

Smiles

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

InChI

InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

Property Name	Value
Molecular Formula	C23H28O6
Molecular Weight	400.19
AlogP	2.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	97.74
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H28O6

Molecular Weight

400.19

AlogP

2.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

97.74

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	125-10-0
NORMAN SUSDAT
FDA SRS	OU93QEL83U
PubChem	91438
ChemSpider	82567.0

Resources

Reference

CAS NUMBER

125-10-0

NORMAN SUSDAT

FDA SRS

OU93QEL83U

PubChem

91438

ChemSpider

82567.0

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

PREDNISONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References