EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	813RE8BX41
EPA CompTox	DTXSID8026432

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

813RE8BX41

EPA CompTox

DTXSID8026432


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


InChI Key	IUGYQRQAERSCNH-UHFFFAOYSA-N
Smiles	CC(C)(C)C(O)=O
InChI	InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

InChI Key

IUGYQRQAERSCNH-UHFFFAOYSA-N

Smiles

CC(C)(C)C(O)=O

InChI

InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

Property Name	Value
Molecular Formula	C5H10O2
Molecular Weight	102.07
AlogP	1.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H10O2

Molecular Weight

102.07

AlogP

1.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	75-98-9
NORMAN SUSDAT
FDA SRS	813RE8BX41
PubChem	6417
ChemSpider	6177.0

Resources

Reference

CAS NUMBER

75-98-9

NORMAN SUSDAT

FDA SRS

813RE8BX41

PubChem

6417

ChemSpider

6177.0


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).

2,2-DIMETHYLPROPANOIC ACID

Structure

Physicochemical Descriptors

Cross References