EcoDrugPlus


Synonyms	2-Oxo-Propionic Acid Ethyl Ester CTI-01 Ethyl pyruvate FEMA NO. 2457 NSC-48386 Pyruvic acid ethyl ester Pyruvic acid, ethyl ester
Status
Molecule Category	UNKNOWN
UNII	03O98E01OB
EPA CompTox	DTXSID2060674

Synonyms

2-Oxo-Propionic Acid Ethyl Ester

CTI-01

Ethyl pyruvate

FEMA NO. 2457

NSC-48386

Pyruvic acid ethyl ester

Pyruvic acid, ethyl ester

Status

Molecule Category

UNKNOWN

UNII

03O98E01OB

EPA CompTox

DTXSID2060674


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


InChI Key	XXRCUYVCPSWGCC-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)=O
InChI	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

InChI Key

XXRCUYVCPSWGCC-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C)=O

InChI

InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

Property Name	Value
Molecular Formula	C5H8O3
Molecular Weight	116.12
AlogP	0.14
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H8O3

Molecular Weight

116.12

AlogP

0.14

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
ChEBI	173421
ChEMBL	CHEMBL173373
DrugBank	DB05869
FDA SRS	03O98E01OB
Human Metabolome Database	HMDB0031643
PDB	9X7
PubChem	12041
SureChEMBL	SCHEMBL25538
ZINC	ZINC000001679741

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

PDB

PubChem

SureChEMBL

ZINC


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).

ETHYL PYRUVATE

Structure

Physicochemical Descriptors

Cross References