EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M2P5FSE8NY
EPA CompTox	DTXSID30157899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M2P5FSE8NY

EPA CompTox

DTXSID30157899


InChI Key	PHAZIZJZLYBIIT-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cccc(Cc2cccc(c2O)C(C)(C)C)c1O
InChI	InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3

InChI Key

PHAZIZJZLYBIIT-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cccc(Cc2cccc(c2O)C(C)(C)C)c1O

InChI

InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3

Property Name	Value
Molecular Formula	C21H28O2
Molecular Weight	312.21
AlogP	5.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H28O2

Molecular Weight

312.21

AlogP

5.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	133-63-1
NORMAN SUSDAT
FDA SRS	M2P5FSE8NY
PubChem	67247
ChemSpider	60582.0

Resources

Reference

CAS NUMBER

133-63-1

NORMAN SUSDAT

FDA SRS

M2P5FSE8NY

PubChem

67247

ChemSpider

60582.0

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

2,2'-METHYLENEBIS(6-TERT-BUTYLPHENOL)

Structure

Physicochemical Descriptors

Cross References