EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77EHW3YN3W
EPA CompTox	DTXSID20215851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77EHW3YN3W

EPA CompTox

DTXSID20215851


InChI Key	LFEXGRKRPALUFH-UHFFFAOYSA-N
Smiles	CC(C)(c1ccc(OCCO)c(Br)c1)c1ccc(OCCO)c(Br)c1
InChI	InChI=1S/C19H22Br2O4/c1-19(2,13-3-5-17(15(20)11-13)24-9-7-22)14-4-6-18(16(21)12-14)25-10-8-23/h3-6,11-12,22-23H,7-10H2,1-2H3

InChI Key

LFEXGRKRPALUFH-UHFFFAOYSA-N

Smiles

CC(C)(c1ccc(OCCO)c(Br)c1)c1ccc(OCCO)c(Br)c1

InChI

InChI=1S/C19H22Br2O4/c1-19(2,13-3-5-17(15(20)11-13)24-9-7-22)14-4-6-18(16(21)12-14)25-10-8-23/h3-6,11-12,22-23H,7-10H2,1-2H3

Property Name	Value
Molecular Formula	C19H22Br2O4
Molecular Weight	471.99
AlogP	4.28
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	58.92
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H22Br2O4

Molecular Weight

471.99

AlogP

4.28

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

58.92

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	65581-15-9
NORMAN SUSDAT
FDA SRS	77EHW3YN3W
PubChem	6455161
ChemSpider	4957436.0

Resources

Reference

CAS NUMBER

65581-15-9

NORMAN SUSDAT

FDA SRS

77EHW3YN3W

PubChem

6455161

ChemSpider

4957436.0

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'-((1-METHYLETHYLIDENE)BIS((2-BROMO-4,1-PHENYLENE)OXY))BISETHANOL

Structure

Physicochemical Descriptors

Cross References