EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	Y57RBG19JL
EPA CompTox	DTXSID4027284

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

Y57RBG19JL

EPA CompTox

DTXSID4027284


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


InChI Key	WNXJIVFYUVYPPR-UHFFFAOYSA-N
Smiles	C1COCO1
InChI	InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2

InChI Key

WNXJIVFYUVYPPR-UHFFFAOYSA-N

Smiles

C1COCO1

InChI

InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2

Property Name	Value
Molecular Formula	C3H6O2
Molecular Weight	74.04
AlogP	-0.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	18.46
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	5.0

Property Name

Value

Molecular Formula

C3H6O2

Molecular Weight

74.04

AlogP

-0.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

18.46

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

5.0

Resources	Reference
CAS NUMBER	646-06-0
NORMAN SUSDAT
FDA SRS	Y57RBG19JL
PubChem	12586
ChemSpider	12066.0

Resources

Reference

CAS NUMBER

646-06-0

NORMAN SUSDAT

FDA SRS

Y57RBG19JL

PubChem

12586

ChemSpider

12066.0


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).

1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References