EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50884337

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50884337


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	KTMWQCZGXYWLCF-UHFFFAOYSA-L
Smiles	[PbH2++].[O-]C(=O)C1=CC=CC=C1C([O-])=O
InChI	InChI=1S/C8H6O4.Pb.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;/h1-4H,(H,9,10)(H,11,12);;;/q;+2;;/p-2

InChI Key

KTMWQCZGXYWLCF-UHFFFAOYSA-L

Smiles

[PbH2++].[O-]C(=O)C1=CC=CC=C1C([O-])=O

InChI

InChI=1S/C8H6O4.Pb.2H/c9-7(10)5-3-1-2-4-6(5)8(11)12;;;/h1-4H,(H,9,10)(H,11,12);;;/q;+2;;/p-2

Property Name	Value
Molecular Formula	C8H6O4Pb
Molecular Weight	374.0
AlogP	-1.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	80.26
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6O4Pb

Molecular Weight

374.0

AlogP

-1.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

80.26

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6838-85-3
NORMAN SUSDAT
PubChem	85322
ChemSpider	76951.0

Resources

Reference

CAS NUMBER

6838-85-3

NORMAN SUSDAT

PubChem

85322

ChemSpider

76951.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,2-BENZENEDICARBOXYLIC ACID, LEAD(2+) SALT (1:1)

Structure

Physicochemical Descriptors

Cross References