EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76SK258VML
EPA CompTox	DTXSID30878592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76SK258VML

EPA CompTox

DTXSID30878592


InChI Key	SYGWGHVTLUBCEM-UHFFFAOYSA-N
Smiles	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O
InChI	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3

InChI Key

SYGWGHVTLUBCEM-UHFFFAOYSA-N

Smiles

CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O

InChI

InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3

Property Name	Value
Molecular Formula	C21H32O5
Molecular Weight	364.22
AlogP	1.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.83
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H32O5

Molecular Weight

364.22

AlogP

1.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.83

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	547-77-3
NORMAN SUSDAT
FDA SRS	76SK258VML
PubChem	618110
ChemSpider	537175.0

Resources

Reference

CAS NUMBER

547-77-3

NORMAN SUSDAT

FDA SRS

76SK258VML

PubChem

618110

ChemSpider

537175.0

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

ALLOTETRAHYDROCORTISONE

Structure

Physicochemical Descriptors

Cross References