EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	6CP2QER8GS
EPA CompTox	DTXSID8021931

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

6CP2QER8GS

EPA CompTox

DTXSID8021931


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


InChI Key	ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Smiles	CCCCCCO
InChI	InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChI Key

ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Smiles

CCCCCCO

InChI

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

Property Name	Value
Molecular Formula	C6H14O1
Molecular Weight	102.1
AlogP	1.56
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H14O1

Molecular Weight

102.1

AlogP

1.56

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	111-27-3
NORMAN SUSDAT
FDA SRS	6CP2QER8GS
PubChem	8103
ChemSpider	7812.0

Resources

Reference

CAS NUMBER

111-27-3

NORMAN SUSDAT

FDA SRS

6CP2QER8GS

PubChem

8103

ChemSpider

7812.0


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-HEXANOL

Structure

Physicochemical Descriptors

Cross References