EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form
UNII	JS70NYE79X
EPA CompTox	DTXSID9027071

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form

UNII

JS70NYE79X

EPA CompTox

DTXSID9027071


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


InChI Key	HTXMGVTWXZBZNC-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(cc(c1)[S](O)(=O)=O)C(=O)OC
InChI	InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)

InChI Key

HTXMGVTWXZBZNC-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(cc(c1)[S](O)(=O)=O)C(=O)OC

InChI

InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C10H10O7S1
Molecular Weight	274.01
AlogP	0.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	106.97
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H10O7S1

Molecular Weight

274.01

AlogP

0.51

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

106.97

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	138-25-0
NORMAN SUSDAT
FDA SRS	JS70NYE79X
PubChem	67310
ChemSpider	60642.0

Resources

Reference

CAS NUMBER

138-25-0

NORMAN SUSDAT

FDA SRS

JS70NYE79X

PubChem

67310

ChemSpider

60642.0


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).

1,3-BENZENEDICARBOXYLIC ACID, 5-SULFO-, 1,3-DIMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References