EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BU3L3YF2NY
EPA CompTox	DTXSID60233397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BU3L3YF2NY

EPA CompTox

DTXSID60233397


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


InChI Key	LJUKODJASZSKFL-UHFFFAOYSA-N
Smiles	OC(=O)COc1cc2c(sc3ccccc3c2=O)cc1
InChI	InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)

InChI Key

LJUKODJASZSKFL-UHFFFAOYSA-N

Smiles

OC(=O)COc1cc2c(sc3ccccc3c2=O)cc1

InChI

InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)

Property Name	Value
Molecular Formula	C15H10O4S1
Molecular Weight	286.03
AlogP	2.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.6
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H10O4S1

Molecular Weight

286.03

AlogP

2.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.6

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	84434-05-9
NORMAN SUSDAT
FDA SRS	BU3L3YF2NY
PubChem	3019853
ChemSpider	2286922.0

Resources

Reference

CAS NUMBER

84434-05-9

NORMAN SUSDAT

FDA SRS

BU3L3YF2NY

PubChem

3019853

ChemSpider

2286922.0


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).

((9-OXO-9H-THIOXANTHEN-2-YL)OXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References