EcoDrugPlus


Keyword(s):	Plastic additives ; Human Neurotoxin ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	640L8FZO38
EPA CompTox	DTXSID4040264

Keyword(s):

Plastic additives ; Human Neurotoxin ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

640L8FZO38

EPA CompTox

DTXSID4040264


InChI Key	HCJLVWUMMKIQIM-UHFFFAOYSA-M
Smiles	[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI	InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1

InChI Key

HCJLVWUMMKIQIM-UHFFFAOYSA-M

Smiles

[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

InChI

InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1

Property Name	Value
Molecular Formula	C6Cl5NaO
Molecular Weight	285.83
AlogP	1.03
Hydrogen Bond Acceptor	1.0
Polar Surface Area	23.06
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6Cl5NaO

Molecular Weight

285.83

AlogP

1.03

Hydrogen Bond Acceptor

1.0

Polar Surface Area

23.06

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	131-52-2
NORMAN SUSDAT
FDA SRS	640L8FZO38
PubChem	23663539
ChemSpider	8250.0

Resources

Reference

CAS NUMBER

131-52-2

NORMAN SUSDAT

FDA SRS

640L8FZO38

PubChem

23663539

ChemSpider

8250.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SODIUM PENTACHLOROPHENATE

Structure

Physicochemical Descriptors

Cross References