EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LAJ42W4HAB
EPA CompTox	DTXSID00184773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LAJ42W4HAB

EPA CompTox

DTXSID00184773


InChI Key	CEHYZIXIKLSACQ-UHFFFAOYSA-N
Smiles	CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1
InChI	InChI=1S/C33H36O/c1-31(2,24-16-10-7-11-17-24)27-22-28(32(3,4)25-18-12-8-13-19-25)30(34)29(23-27)33(5,6)26-20-14-9-15-21-26/h7-23,34H,1-6H3

InChI Key

CEHYZIXIKLSACQ-UHFFFAOYSA-N

Smiles

CC(C)(c1ccccc1)c1cc(c(O)c(c1)C(C)(C)c1ccccc1)C(C)(C)c1ccccc1

InChI

InChI=1S/C33H36O/c1-31(2,24-16-10-7-11-17-24)27-22-28(32(3,4)25-18-12-8-13-19-25)30(34)29(23-27)33(5,6)26-20-14-9-15-21-26/h7-23,34H,1-6H3

Property Name	Value
Molecular Formula	C33H36O1
Molecular Weight	448.28
AlogP	8.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C33H36O1

Molecular Weight

448.28

AlogP

8.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	30748-85-7
NORMAN SUSDAT
FDA SRS	LAJ42W4HAB
PubChem	634812
ChemSpider	551024.0

Resources

Reference

CAS NUMBER

30748-85-7

NORMAN SUSDAT

FDA SRS

LAJ42W4HAB

PubChem

634812

ChemSpider

551024.0

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...

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Last update: Monday, 3 November 2025

2,4,6-TRIS(1-METHYL-1-PHENYLETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References