EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9U10Z6U3JP
EPA CompTox	DTXSID7029241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9U10Z6U3JP

EPA CompTox

DTXSID7029241


InChI Key	FMUYQRFTLHAARI-UHFFFAOYSA-N
Smiles	CC(C)(c1ccccc1)c1ccc(O)c(c1)C(C)(C)c1ccccc1
InChI	InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3

InChI Key

FMUYQRFTLHAARI-UHFFFAOYSA-N

Smiles

CC(C)(c1ccccc1)c1ccc(O)c(c1)C(C)(C)c1ccccc1

InChI

InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3

Property Name	Value
Molecular Formula	C24H26O1
Molecular Weight	330.2
AlogP	6.04
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C24H26O1

Molecular Weight

330.2

AlogP

6.04

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	2772-45-4
NORMAN SUSDAT
FDA SRS	9U10Z6U3JP
PubChem	76013
ChemSpider	68512.0

Resources

Reference

CAS NUMBER

2772-45-4

NORMAN SUSDAT

FDA SRS

9U10Z6U3JP

PubChem

76013

ChemSpider

68512.0

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

2,4-BIS(1-METHYL-1-PHENYLETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References