EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9025249

Keyword(s):

Drinking Water Chemicals ; Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9025249


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


InChI Key	IOHJQSFEAYDZGF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC1CO1
InChI	InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h14H,2-13H2,1H3

InChI Key

IOHJQSFEAYDZGF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC1CO1

InChI

InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15-14/h14H,2-13H2,1H3

Property Name	Value
Molecular Formula	C14H28O1
Molecular Weight	212.21
AlogP	4.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	12.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H28O1

Molecular Weight

212.21

AlogP

4.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

12.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3234-28-4
NORMAN SUSDAT
PubChem	18604
ChemSpider	17571.0

Resources

Reference

CAS NUMBER

3234-28-4

NORMAN SUSDAT

PubChem

18604

ChemSpider

17571.0


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-EPOXYTETRADECANE

Structure

Physicochemical Descriptors

Cross References