EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27RA4YN3NP
EPA CompTox	DTXSID40232909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27RA4YN3NP

EPA CompTox

DTXSID40232909


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


InChI Key	XETNLDWLMNXRIA-UHFFFAOYSA-N
Smiles	CCOC1=CC(=C(C=C1)C(=O)N)SCC(=O)O
InChI	InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)

InChI Key

XETNLDWLMNXRIA-UHFFFAOYSA-N

Smiles

CCOC1=CC(=C(C=C1)C(=O)N)SCC(=O)O

InChI

InChI=1S/C11H13NO4S/c1-2-16-7-3-4-8(11(12)15)9(5-7)17-6-10(13)14/h3-5H,2,6H2,1H3,(H2,12,15)(H,13,14)

Property Name	Value
Molecular Formula	C11H13N1O4S1
Molecular Weight	255.06
AlogP	2.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	90.61
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H13N1O4S1

Molecular Weight

255.06

AlogP

2.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

90.61

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	84029-50-5
NORMAN SUSDAT
FDA SRS	27RA4YN3NP
PubChem	2747685
ChemSpider	2029133.0

Resources

Reference

CAS NUMBER

84029-50-5

NORMAN SUSDAT

FDA SRS

27RA4YN3NP

PubChem

2747685

ChemSpider

2029133.0


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).

((2-(AMINOCARBONYL)-5-ETHOXYPHENYL)THIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References