EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8052140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8052140


InChI Key	PFCHESZMLIVMTC-UHFFFAOYSA-N
Smiles	CC(C)=CCC/C(C)=C/COc1ccc2C(=CC(=O)Oc2c1)C
InChI	InChI=1S/C20H24O3/c1-14(2)6-5-7-15(3)10-11-22-17-8-9-18-16(4)12-20(21)23-19(18)13-17/h6,8-10,12-13H,5,7,11H2,1-4H3

InChI Key

PFCHESZMLIVMTC-UHFFFAOYSA-N

Smiles

CC(C)=CCC/C(C)=C/COc1ccc2C(=CC(=O)Oc2c1)C

InChI

InChI=1S/C20H24O3/c1-14(2)6-5-7-15(3)10-11-22-17-8-9-18-16(4)12-20(21)23-19(18)13-17/h6,8-10,12-13H,5,7,11H2,1-4H3

Property Name	Value
Molecular Formula	C20H24O3
Molecular Weight	312.17
AlogP	5.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	39.44
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H24O3

Molecular Weight

312.17

AlogP

5.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

39.44

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	50542-90-0
NORMAN SUSDAT
PubChem	1788982
ChemSpider	1403749.0

Resources

Reference

CAS NUMBER

50542-90-0

NORMAN SUSDAT

PubChem

1788982

ChemSpider

1403749.0

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

7-[(3,7-DIMETHYLOCTA-2,6-DIENYL)OXY]-4-METHYL-2-BENZOPYRONE

Structure

Physicochemical Descriptors

Cross References