EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00203579

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00203579


InChI Key	XDKDANDIFRAGPG-UHFFFAOYSA-N
Smiles	Cc1cc(C2CCCC2)c(O)c(Cc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1
InChI	InChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3

InChI Key

XDKDANDIFRAGPG-UHFFFAOYSA-N

Smiles

Cc1cc(C2CCCC2)c(O)c(Cc2c(C3CCCC3)c(C)cc(C3CCCC3)c2O)c1C1CCCC1

InChI

InChI=1S/C35H48O2/c1-22-19-28(24-11-3-4-12-24)34(36)30(32(22)26-15-7-8-16-26)21-31-33(27-17-9-10-18-27)23(2)20-29(35(31)37)25-13-5-6-14-25/h19-20,24-27,36-37H,3-18,21H2,1-2H3

Property Name	Value
Molecular Formula	C35H48O2
Molecular Weight	500.37
AlogP	9.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	40.46
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C35H48O2

Molecular Weight

500.37

AlogP

9.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

40.46

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	55036-38-9
NORMAN SUSDAT
PubChem	6453119
ChemSpider	4955512.0

Resources

Reference

CAS NUMBER

55036-38-9

NORMAN SUSDAT

PubChem

6453119

ChemSpider

4955512.0

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(3,6-DICYCLOPENTYL-P-CRESOL)

Structure

Physicochemical Descriptors

Cross References