EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XZ1JYU14MZ
EPA CompTox	DTXSID101044501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XZ1JYU14MZ

EPA CompTox

DTXSID101044501


InChI Key	LCZBQMKVFQNSJR-UJPCIWJBSA-N
Smiles	O=C(C)C3(O)C2(CC(O)C4C1(/C(=CC(=O)CC1)CCC4C2CC3)C)C
InChI	InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

InChI Key

LCZBQMKVFQNSJR-UJPCIWJBSA-N

Smiles

O=C(C)C3(O)C2(CC(O)C4C1(/C(=CC(=O)CC1)CCC4C2CC3)C)C

InChI

InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H30O4
Molecular Weight	346.21
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H30O4

Molecular Weight

346.21

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	641-77-0
NORMAN SUSDAT
FDA SRS	XZ1JYU14MZ
PubChem	92827
ChemSpider	193458.0

Resources

Reference

CAS NUMBER

641-77-0

NORMAN SUSDAT

FDA SRS

XZ1JYU14MZ

PubChem

92827

ChemSpider

193458.0

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

21-DEOXYCORTISOL

Structure

Physicochemical Descriptors

Cross References