EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	ZIA319275I
EPA CompTox	DTXSID1027265

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

ZIA319275I

EPA CompTox

DTXSID1027265


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


InChI Key	XXMIOPMDWAUFGU-UHFFFAOYSA-N
Smiles	OCCCCCCO
InChI	InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI Key

XXMIOPMDWAUFGU-UHFFFAOYSA-N

Smiles

OCCCCCCO

InChI

InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

Property Name	Value
Molecular Formula	C6H14O2
Molecular Weight	118.1
AlogP	0.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H14O2

Molecular Weight

118.1

AlogP

0.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	629-11-8
NORMAN SUSDAT
FDA SRS	ZIA319275I
PubChem	12374
ChemSpider	13839416.0

Resources

Reference

CAS NUMBER

629-11-8

NORMAN SUSDAT

FDA SRS

ZIA319275I

PubChem

12374

ChemSpider

13839416.0


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).

1,6-HEXANEDIOL

Structure

Physicochemical Descriptors

Cross References