EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072245


InChI Key	BDZGHYNUCXZCMQ-UHFFFAOYSA-N
Smiles	CC(C)(c1ccccc1)c1cc(c(O)c(Cc2cc(cc(c2O)C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)c1)C(C)(C)c1ccccc1
InChI	InChI=1S/C49H52O2/c1-46(2,36-21-13-9-14-22-36)40-30-34(44(50)42(32-40)48(5,6)38-25-17-11-18-26-38)29-35-31-41(47(3,4)37-23-15-10-16-24-37)33-43(45(35)51)49(7,8)39-27-19-12-20-28-39/h9-28,30-33,50-51H,29H2,1-8H3

InChI Key

BDZGHYNUCXZCMQ-UHFFFAOYSA-N

Smiles

CC(C)(c1ccccc1)c1cc(c(O)c(Cc2cc(cc(c2O)C(C)(C)c2ccccc2)C(C)(C)c2ccccc2)c1)C(C)(C)c1ccccc1

InChI

InChI=1S/C49H52O2/c1-46(2,36-21-13-9-14-22-36)40-30-34(44(50)42(32-40)48(5,6)38-25-17-11-18-26-38)29-35-31-41(47(3,4)37-23-15-10-16-24-37)33-43(45(35)51)49(7,8)39-27-19-12-20-28-39/h9-28,30-33,50-51H,29H2,1-8H3

Property Name	Value
Molecular Formula	C49H52O2
Molecular Weight	672.4
AlogP	11.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	40.46
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C49H52O2

Molecular Weight

672.4

AlogP

11.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

40.46

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	71113-23-0
NORMAN SUSDAT
PubChem	117014
ChemSpider	104572.0

Resources

Reference

CAS NUMBER

71113-23-0

NORMAN SUSDAT

PubChem

117014

ChemSpider

104572.0

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

PHENOL, 2,2'-METHYLENEBIS[4,6-BIS(1-METHYL-1-PHENYLETHYL)-

Structure

Physicochemical Descriptors

Cross References