EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YN2ID0N5Y8
EPA CompTox	DTXSID20233398

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YN2ID0N5Y8

EPA CompTox

DTXSID20233398


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


InChI Key	OAXDQBFKSFMEIN-UHFFFAOYSA-N
Smiles	OC(=O)CSCc1cc2c(sc3c(cccc3)c2=O)cc1
InChI	InChI=1S/C16H12O3S2/c17-15(18)9-20-8-10-5-6-14-12(7-10)16(19)11-3-1-2-4-13(11)21-14/h1-7H,8-9H2,(H,17,18)

InChI Key

OAXDQBFKSFMEIN-UHFFFAOYSA-N

Smiles

OC(=O)CSCc1cc2c(sc3c(cccc3)c2=O)cc1

InChI

InChI=1S/C16H12O3S2/c17-15(18)9-20-8-10-5-6-14-12(7-10)16(19)11-3-1-2-4-13(11)21-14/h1-7H,8-9H2,(H,17,18)

Property Name	Value
Molecular Formula	C16H12O3S2
Molecular Weight	316.02
AlogP	3.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H12O3S2

Molecular Weight

316.02

AlogP

3.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84434-06-0
NORMAN SUSDAT
FDA SRS	YN2ID0N5Y8
PubChem	3019854
ChemSpider	2286923.0

Resources

Reference

CAS NUMBER

84434-06-0

NORMAN SUSDAT

FDA SRS

YN2ID0N5Y8

PubChem

3019854

ChemSpider

2286923.0


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)METHYL)THIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References