EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10889060

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10889060


InChI Key	JFYKXFLSIZYLRY-UHFFFAOYSA-N
Smiles	CC1=C(C)C(=CC=C1)C1C(=O)OC2=C1C=C(C=C2C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C24H30O2/c1-14-10-9-11-17(15(14)2)20-18-12-16(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3

InChI Key

JFYKXFLSIZYLRY-UHFFFAOYSA-N

Smiles

CC1=C(C)C(=CC=C1)C1C(=O)OC2=C1C=C(C=C2C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C24H30O2/c1-14-10-9-11-17(15(14)2)20-18-12-16(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3

Property Name	Value
Molecular Formula	C24H30O2
Molecular Weight	350.22
AlogP	5.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H30O2

Molecular Weight

350.22

AlogP

5.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	169198-26-9
NORMAN SUSDAT
PubChem	9798510

Resources

Reference

CAS NUMBER

169198-26-9

NORMAN SUSDAT

PubChem

9798510

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...

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Last update: Monday, 3 November 2025

5,7-DI-TERT-BUTYL-3-(3,4-DIMETHYLPHENYL)-3H-BENZOFURAN-2-ONE

Structure

Physicochemical Descriptors

Cross References