EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals ; Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7051630

Keyword(s):

Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals ; Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7051630


InChI Key	QIZNSFHJVVQHDX-UHFFFAOYNA-N
Smiles	CCC(C)(C)C1=CC(=C(O)C(=C1)C(C)C1=C(CC(=O)C=C)C(=CC(=C1)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC
InChI	InChI=1S/C38H58O2/c1-15-28(39)24-31-29(20-26(35(7,8)16-2)22-32(31)37(11,12)18-4)25(6)30-21-27(36(9,10)17-3)23-33(34(30)40)38(13,14)19-5/h15,20-23,25,40H,1,16-19,24H2,2-14H3

InChI Key

QIZNSFHJVVQHDX-UHFFFAOYNA-N

Smiles

CCC(C)(C)C1=CC(=C(O)C(=C1)C(C)C1=C(CC(=O)C=C)C(=CC(=C1)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C38H58O2/c1-15-28(39)24-31-29(20-26(35(7,8)16-2)22-32(31)37(11,12)18-4)25(6)30-21-27(36(9,10)17-3)23-33(34(30)40)38(13,14)19-5/h15,20-23,25,40H,1,16-19,24H2,2-14H3

Property Name	Value
Molecular Formula	C38H58O2
Molecular Weight	546.44
AlogP	10.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C38H58O2

Molecular Weight

546.44

AlogP

10.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	123968-25-2
NORMAN SUSDAT
PubChem	89066559
ChemSpider	9082996.0

Resources

Reference

CAS NUMBER

123968-25-2

NORMAN SUSDAT

PubChem

89066559

ChemSpider

9082996.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-[2-{1-[2-HYDROXY-3,5-BIS(2-METHYLBUTAN-2-YL)PHENYL]ETHYL}-4,6-BIS(2-METHYLBUTAN-2-YL)PHENYL]BUT-3-EN-2-ONE

Structure

Physicochemical Descriptors

Cross References