EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	8Q3R0CBD0S
EPA CompTox	DTXSID50863021

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

8Q3R0CBD0S

EPA CompTox

DTXSID50863021


InChI Key	RCFAHSGZAAFQJH-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C
InChI	InChI=1/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3

InChI Key

RCFAHSGZAAFQJH-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C

InChI

InChI=1/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3

Property Name	Value
Molecular Formula	C22H22O
Molecular Weight	302.17
AlogP	5.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H22O

Molecular Weight

302.17

AlogP

5.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2769-94-0
NORMAN SUSDAT
FDA SRS	8Q3R0CBD0S
PubChem	102877

Resources

Reference

CAS NUMBER

2769-94-0

NORMAN SUSDAT

FDA SRS

8Q3R0CBD0S

PubChem

102877

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-PHENYLETHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References