EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	05RMF7YPWN
EPA CompTox	DTXSID4045896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

05RMF7YPWN

EPA CompTox

DTXSID4045896


InChI Key	BMCQMVFGOVHVNG-TUFAYURCSA-N
Smiles	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
InChI	InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

InChI Key

BMCQMVFGOVHVNG-TUFAYURCSA-N

Smiles

CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO

InChI

InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

Property Name	Value
Molecular Formula	C25H36O6
Molecular Weight	432.25
AlogP	3.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	100.9
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H36O6

Molecular Weight

432.25

AlogP

3.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

100.9

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	13609-67-1
NORMAN SUSDAT
FDA SRS	05RMF7YPWN
PubChem	26133
ChemSpider	24344.0

Resources

Reference

CAS NUMBER

13609-67-1

NORMAN SUSDAT

FDA SRS

05RMF7YPWN

PubChem

26133

ChemSpider

24344.0

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

HYDROCORTISONE 17-BUTYRATE

Structure

Physicochemical Descriptors

Cross References