EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SAE475O6E4
EPA CompTox	DTXSID20872908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SAE475O6E4

EPA CompTox

DTXSID20872908


InChI Key	XZSVYVIYKBHVMV-FOMYWIRZSA-N
Smiles	CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChI	InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

InChI Key

XZSVYVIYKBHVMV-FOMYWIRZSA-N

Smiles

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

InChI

InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H40O6
Molecular Weight	460.28
AlogP	3.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	100.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H40O6

Molecular Weight

460.28

AlogP

3.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

100.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	3593-96-2
NORMAN SUSDAT
FDA SRS	SAE475O6E4
PubChem	107423
ChemSpider	96677.0

Resources

Reference

CAS NUMBER

3593-96-2

NORMAN SUSDAT

FDA SRS

SAE475O6E4

PubChem

107423

ChemSpider

96677.0

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 21-HEXANOATE

Structure

Physicochemical Descriptors

Cross References