EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FXJ67LWZ4S
EPA CompTox	DTXSID00198830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FXJ67LWZ4S

EPA CompTox

DTXSID00198830


InChI Key	FNFPHNZQOKBKHN-KAJVQRHHSA-N
Smiles	CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
InChI	InChI=1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3/t18-,19+,20+,23-,25+,26-,27+/m1/s1

InChI Key

FNFPHNZQOKBKHN-KAJVQRHHSA-N

Smiles

CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C

InChI

InChI=1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3/t18-,19+,20+,23-,25+,26-,27+/m1/s1

Property Name	Value
Molecular Formula	C27H40O6
Molecular Weight	460.28
AlogP	3.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	100.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H40O6

Molecular Weight

460.28

AlogP

3.77

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

100.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	508-96-3
NORMAN SUSDAT
FDA SRS	FXJ67LWZ4S
PubChem	23424017
ChemSpider	10073.0

Resources

Reference

CAS NUMBER

508-96-3

NORMAN SUSDAT

FDA SRS

FXJ67LWZ4S

PubChem

23424017

ChemSpider

10073.0

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 TEBUTATE

Structure

Physicochemical Descriptors

Cross References