EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID901005797

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID901005797


InChI Key	ZTULFNZHLNQJQG-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1C(C=2C=CC=CC2C)C)C(C=3C=CC=CC3C)C)C(C=4C=CC=CC4C)C
InChI	InChI=1/C33H36O/c1-21-13-7-10-16-28(21)24(4)27-19-31(25(5)29-17-11-8-14-22(29)2)33(34)32(20-27)26(6)30-18-12-9-15-23(30)3/h7-20,24-26,34H,1-6H3

InChI Key

ZTULFNZHLNQJQG-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1C(C=2C=CC=CC2C)C)C(C=3C=CC=CC3C)C)C(C=4C=CC=CC4C)C

InChI

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

Property Name	Value
Molecular Formula	C33H36O
Molecular Weight	448.28
AlogP	8.77
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

C33H36O

Molecular Weight

448.28

AlogP

8.77

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	85305-20-0
NORMAN SUSDAT
PubChem	3020609

Resources

Reference

CAS NUMBER

85305-20-0

NORMAN SUSDAT

PubChem

3020609

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

2,4,6-TRIS[1-(METHYLPHENYL)ETHYL]PHENOL

Structure

Physicochemical Descriptors

Cross References