EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	3772KY264D
EPA CompTox	DTXSID6064244

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

3772KY264D

EPA CompTox

DTXSID6064244


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


InChI Key	ULVSHNOGEVXRDR-UHFFFAOYSA-N
Smiles	O=C(C)C(OC)OC
InChI	InChI=1/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3

InChI Key

ULVSHNOGEVXRDR-UHFFFAOYSA-N

Smiles

O=C(C)C(OC)OC

InChI

InChI=1/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3

Property Name	Value
Molecular Formula	C5H10O3
Molecular Weight	118.06
AlogP	0.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H10O3

Molecular Weight

118.06

AlogP

0.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	6342-56-9
NORMAN SUSDAT
FDA SRS	3772KY264D
PubChem	80650

Resources

Reference

CAS NUMBER

6342-56-9

NORMAN SUSDAT

FDA SRS

3772KY264D

PubChem

80650


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).

1,1-DIMETHOXYACETONE

Structure

Physicochemical Descriptors

Cross References