EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240230

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240230


InChI Key	DJSBWVGTMWCHHL-UHFFFAOYSA-N
Smiles	Cc1cc(c(C)c(Cc2c(O)c(C)cc(c2C)C(C)(C)C)c1O)C(C)(C)C
InChI	InChI=1S/C25H36O2/c1-14-11-20(24(5,6)7)16(3)18(22(14)26)13-19-17(4)21(25(8,9)10)12-15(2)23(19)27/h11-12,26-27H,13H2,1-10H3

InChI Key

DJSBWVGTMWCHHL-UHFFFAOYSA-N

Smiles

Cc1cc(c(C)c(Cc2c(O)c(C)cc(c2C)C(C)(C)C)c1O)C(C)(C)C

InChI

InChI=1S/C25H36O2/c1-14-11-20(24(5,6)7)16(3)18(22(14)26)13-19-17(4)21(25(8,9)10)12-15(2)23(19)27/h11-12,26-27H,13H2,1-10H3

Property Name	Value
Molecular Formula	C25H36O2
Molecular Weight	368.27
AlogP	6.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H36O2

Molecular Weight

368.27

AlogP

6.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	94021-14-4
NORMAN SUSDAT
PubChem	44149281
ChemSpider	26515259.0

Resources

Reference

CAS NUMBER

94021-14-4

NORMAN SUSDAT

PubChem

44149281

ChemSpider

26515259.0

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(4-TERT-BUTYL-3,6-XYLENOL)

Structure

Physicochemical Descriptors

Cross References