EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	W45XXM0XWE
EPA CompTox	DTXSID0041224

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

W45XXM0XWE

EPA CompTox

DTXSID0041224


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


InChI Key	ZWVMLYRJXORSEP-UHFFFAOYSA-N
Smiles	OCCCCC(O)CO
InChI	InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

InChI Key

ZWVMLYRJXORSEP-UHFFFAOYSA-N

Smiles

OCCCCC(O)CO

InChI

InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

Property Name	Value
Molecular Formula	C6H14O3
Molecular Weight	134.09
AlogP	-0.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	60.69
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H14O3

Molecular Weight

134.09

AlogP

-0.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

60.69

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	106-69-4
NORMAN SUSDAT
FDA SRS	W45XXM0XWE
PubChem	7823
ChemSpider	7535.0

Resources

Reference

CAS NUMBER

106-69-4

NORMAN SUSDAT

FDA SRS

W45XXM0XWE

PubChem

7823

ChemSpider

7535.0


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).

1,2,6-HEXANETRIOL

Structure

Physicochemical Descriptors

Cross References