EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	8B20N807G3
EPA CompTox	DTXSID3061899

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

8B20N807G3

EPA CompTox

DTXSID3061899


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


InChI Key	BWKDAAFSXYPQOS-UHFFFAOYSA-N
Smiles	OC1COC(OC1)C=2C=CC=CC2
InChI	InChI=1/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

InChI Key

BWKDAAFSXYPQOS-UHFFFAOYSA-N

Smiles

OC1COC(OC1)C=2C=CC=CC2

InChI

InChI=1/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	1.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	38.69
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

1.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

38.69

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1708-40-3
NORMAN SUSDAT
FDA SRS	8B20N807G3
PubChem	74362

Resources

Reference

CAS NUMBER

1708-40-3

NORMAN SUSDAT

FDA SRS

8B20N807G3

PubChem

74362


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-DIOXAN-5-OL, 2-PHENYL-

Structure

Physicochemical Descriptors

Cross References