EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	4SMZ4A51IJ
EPA CompTox	DTXSID40167368

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

4SMZ4A51IJ

EPA CompTox

DTXSID40167368


InChI Key	BCWWDWHFBMPLFQ-UHFFFAOYSA-N
Smiles	COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
InChI	InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3

InChI Key

BCWWDWHFBMPLFQ-UHFFFAOYSA-N

Smiles

COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1

InChI

InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3

Property Name	Value
Molecular Formula	C19H24O2
Molecular Weight	284.18
AlogP	4.12
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H24O2

Molecular Weight

284.18

AlogP

4.12

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1624-62-0
NORMAN SUSDAT
FDA SRS	4SMZ4A51IJ
PubChem	624988

Resources

Reference

CAS NUMBER

1624-62-0

NORMAN SUSDAT

FDA SRS

4SMZ4A51IJ

PubChem

624988

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

3-METHOXYESTRA-1,3,5(10)-TRIEN-17-ONE

Structure

Physicochemical Descriptors

Cross References