EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40888167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40888167


InChI Key	PAMOFRNFPOZAHQ-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1C(C)(C)C)C(C)CC)CC2=CC(=CC(=C2O)C(C)(C)C)C(C)CC
InChI	InChI=1/C29H44O2/c1-11-18(3)20-13-22(26(30)24(16-20)28(5,6)7)15-23-14-21(19(4)12-2)17-25(27(23)31)29(8,9)10/h13-14,16-19,30-31H,11-12,15H2,1-10H3

InChI Key

PAMOFRNFPOZAHQ-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1C(C)(C)C)C(C)CC)CC2=CC(=CC(=C2O)C(C)(C)C)C(C)CC

InChI

InChI=1/C29H44O2/c1-11-18(3)20-13-22(26(30)24(16-20)28(5,6)7)15-23-14-21(19(4)12-2)17-25(27(23)31)29(8,9)10/h13-14,16-19,30-31H,11-12,15H2,1-10H3

Property Name	Value
Molecular Formula	C29H44O2
Molecular Weight	424.33
AlogP	8.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	40.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H44O2

Molecular Weight

424.33

AlogP

8.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

40.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	72672-54-9
NORMAN SUSDAT
PubChem	175111

Resources

Reference

CAS NUMBER

72672-54-9

NORMAN SUSDAT

PubChem

175111

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

2,2'-METHYLENEBIS[4-SEC-BUTYL-6-TERT-BUTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References