EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	IDY8B990KE
EPA CompTox	DTXSID2041418

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

IDY8B990KE

EPA CompTox

DTXSID2041418


InChI Key	OXQGTIUCKGYOAA-UHFFFAOYSA-M
Smiles	CCC(CC)C([O-])=O
InChI	InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1

InChI Key

OXQGTIUCKGYOAA-UHFFFAOYSA-M

Smiles

CCC(CC)C([O-])=O

InChI

InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1

Property Name	Value
Molecular Formula	C6H12O2
Molecular Weight	115.08
AlogP	0.17
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.13
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H12O2

Molecular Weight

115.08

AlogP

0.17

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.13

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	88-09-5
NORMAN SUSDAT
FDA SRS	IDY8B990KE
PubChem	6950112
ChemSpider	5323062.0

Resources

Reference

CAS NUMBER

88-09-5

NORMAN SUSDAT

FDA SRS

IDY8B990KE

PubChem

6950112

ChemSpider

5323062.0


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-ETHYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References