EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FZF9KV5GWY
EPA CompTox	DTXSID5051789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FZF9KV5GWY

EPA CompTox

DTXSID5051789


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


InChI Key	MZLRFHKWWCSGHB-UHFFFAOYSA-N
Smiles	O=C1CCCCCCCCOCCCCCCO1
InChI	InChI=1S/C15H28O3/c16-15-11-7-3-1-2-4-8-12-17-13-9-5-6-10-14-18-15/h1-14H2

InChI Key

MZLRFHKWWCSGHB-UHFFFAOYSA-N

Smiles

O=C1CCCCCCCCOCCCCCCO1

InChI

InChI=1S/C15H28O3/c16-15-11-7-3-1-2-4-8-12-17-13-9-5-6-10-14-18-15/h1-14H2

Property Name	Value
Molecular Formula	C15H28O3
Molecular Weight	256.2
AlogP	3.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H28O3

Molecular Weight

256.2

AlogP

3.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

35.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1725-01-5
NORMAN SUSDAT
FDA SRS	FZF9KV5GWY
PubChem	74408
ChemSpider	67000.0

Resources

Reference

CAS NUMBER

1725-01-5

NORMAN SUSDAT

FDA SRS

FZF9KV5GWY

PubChem

74408

ChemSpider

67000.0


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).

1,8-DIOXACYCLOHEPTADECAN-9-ONE

Structure

Physicochemical Descriptors

Cross References