EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90239943

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90239943


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


InChI Key	VRRGRVBJGRIZGA-UHFFFAOYSA-N
Smiles	COc1cc(SCC(=O)O)c(OC)cc1Cl
InChI	InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)

InChI Key

VRRGRVBJGRIZGA-UHFFFAOYSA-N

Smiles

COc1cc(SCC(=O)O)c(OC)cc1Cl

InChI

InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H11Cl1O4S1
Molecular Weight	262.01
AlogP	2.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	55.76
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H11Cl1O4S1

Molecular Weight

262.01

AlogP

2.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

55.76

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	93962-55-1
NORMAN SUSDAT
PubChem	3023060
ChemSpider	2289370.0

Resources

Reference

CAS NUMBER

93962-55-1

NORMAN SUSDAT

PubChem

3023060

ChemSpider

2289370.0


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).

((4-CHLORO-2,5-DIMETHOXYPHENYL)THIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References