EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	807R9C3H8J
EPA CompTox	DTXSID20893239

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

807R9C3H8J

EPA CompTox

DTXSID20893239


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


InChI Key	ZTFGVIAJMLPQOC-UHFFFAOYSA-M
Smiles	[Li+].OCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCO)S([O-])(=O)=O
InChI	InChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);/q;+1/p-1

InChI Key

ZTFGVIAJMLPQOC-UHFFFAOYSA-M

Smiles

[Li+].OCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCO)S([O-])(=O)=O

InChI

InChI=1S/C12H14O9S.Li/c13-1-3-20-11(15)8-5-9(12(16)21-4-2-14)7-10(6-8)22(17,18)19;/h5-7,13-14H,1-4H2,(H,17,18,19);/q;+1/p-1

Property Name	Value
Molecular Formula	C12H13LiO9S
Molecular Weight	340.04
AlogP	-4.11
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	150.26
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H13LiO9S

Molecular Weight

340.04

AlogP

-4.11

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

150.26

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	150099-94-8
NORMAN SUSDAT
FDA SRS	807R9C3H8J

Resources

Reference

CAS NUMBER

150099-94-8

NORMAN SUSDAT

FDA SRS

807R9C3H8J


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).

1,3-BENZENEDICARBOXYLIC ACID, 5-SULFO-, 1,3-BIS(2-HYDROXYETHYL) ESTER, MONOLITHIUM SALT

Structure

Physicochemical Descriptors

Cross References