EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6CE096RR70
EPA CompTox	DTXSID5040386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6CE096RR70

EPA CompTox

DTXSID5040386


InChI Key	KJDGFQJCHFJTRH-YONAWACDSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O
InChI	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

InChI Key

KJDGFQJCHFJTRH-YONAWACDSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O

InChI

InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1

Property Name	Value
Molecular Formula	C18H22O3
Molecular Weight	286.16
AlogP	2.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	57.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H22O3

Molecular Weight

286.16

AlogP

2.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

57.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	566-75-6
NORMAN SUSDAT
FDA SRS	6CE096RR70

Resources

Reference

CAS NUMBER

566-75-6

NORMAN SUSDAT

FDA SRS

6CE096RR70

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

16-KETOESTRADIOL

Structure

Physicochemical Descriptors

Cross References