EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA6LD1M70M
EPA CompTox	DTXSID001009330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA6LD1M70M

EPA CompTox

DTXSID001009330


InChI Key	VXIMPSPISRVBPZ-NWUMPJBXSA-N
Smiles	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI	InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1

InChI Key

VXIMPSPISRVBPZ-NWUMPJBXSA-N

Smiles

CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI

InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1

Property Name	Value
Molecular Formula	C22H30O3
Molecular Weight	342.22
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H30O3

Molecular Weight

342.22

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3562-63-8
NORMAN SUSDAT
FDA SRS	EA6LD1M70M
PubChem	4474932
ChemSpider	18023.0

Resources

Reference

CAS NUMBER

3562-63-8

NORMAN SUSDAT

FDA SRS

EA6LD1M70M

PubChem

4474932

ChemSpider

18023.0

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

MEGESTROL

Structure

Physicochemical Descriptors

Cross References