EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43822S61TB
EPA CompTox	DTXSID00911364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43822S61TB

EPA CompTox

DTXSID00911364


InChI Key	SCPADBBISMMJAW-UHHUKTEYSA-N
Smiles	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O
InChI	InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1

InChI Key

SCPADBBISMMJAW-UHHUKTEYSA-N

Smiles

CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O

InChI

InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H36O3
Molecular Weight	336.27
AlogP	3.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	60.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H36O3

Molecular Weight

336.27

AlogP

3.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

60.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1098-45-9
NORMAN SUSDAT
FDA SRS	43822S61TB
PubChem	101967
ChemSpider	92121.0

Resources

Reference

CAS NUMBER

1098-45-9

NORMAN SUSDAT

FDA SRS

43822S61TB

PubChem

101967

ChemSpider

92121.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PREGNANETRIOL

Structure

Physicochemical Descriptors

Cross References