EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	40GP35YQ49
EPA CompTox	DTXSID0045254

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

40GP35YQ49

EPA CompTox

DTXSID0045254


InChI Key	ZESRJSPZRDMNHY-YFWFAHHUSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
InChI	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

InChI Key

ZESRJSPZRDMNHY-YFWFAHHUSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO

InChI

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H30O3
Molecular Weight	330.22
AlogP	3.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H30O3

Molecular Weight

330.22

AlogP

3.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	64-85-7
NORMAN SUSDAT
FDA SRS	40GP35YQ49
PubChem	6166
ChemSpider	5932.0

Resources

Reference

CAS NUMBER

64-85-7

NORMAN SUSDAT

FDA SRS

40GP35YQ49

PubChem

6166

ChemSpider

5932.0

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-HYDROXYPROGESTERONE

Structure

Physicochemical Descriptors

Cross References