EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID50897386

Keyword(s):

Industrial Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID50897386


InChI Key	PXXMXZXLVKTPPA-UHFFFAOYSA-L
Smiles	[Na+].[Na+].[O-]C1=CC=C(C=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC=C([O-])C=C1
InChI	InChI=1S/C20H10Br4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2

InChI Key

PXXMXZXLVKTPPA-UHFFFAOYSA-L

Smiles

[Na+].[Na+].[O-]C1=CC=C(C=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC=C([O-])C=C1

InChI

InChI=1S/C20H10Br4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C20H8Br4Na2O4
Molecular Weight	673.7
AlogP	-0.65
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	72.42
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H8Br4Na2O4

Molecular Weight

673.7

AlogP

-0.65

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

72.42

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1301-21-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

1301-21-9

NORMAN SUSDAT

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

3,3-BIS(P-HYDROXYPHENYL)ISOBENZOFURAN-1(3H)-ONE, TETRABROMO DERIVATIVE, DISODIUM SALT

Structure

Physicochemical Descriptors

Cross References