EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Human Metabolites ; Indoor Environment Substances
Molecule Category	Free-form
UNII	K085AS8U9A
EPA CompTox	DTXSID70228330

Keyword(s):

Food Contact Chemicals ; Human Metabolites ; Indoor Environment Substances

Molecule Category

Free-form

UNII

K085AS8U9A

EPA CompTox

DTXSID70228330


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


InChI Key	AXKZIDYFAMKWSA-UHFFFAOYSA-N
Smiles	O=C1CCCCC(OCCCCO1)=O
InChI	InChI=1S/C10H16O4/c11-9-5-1-2-6-10(12)14-8-4-3-7-13-9/h1-8H2

InChI Key

AXKZIDYFAMKWSA-UHFFFAOYSA-N

Smiles

O=C1CCCCC(OCCCCO1)=O

InChI

InChI=1S/C10H16O4/c11-9-5-1-2-6-10(12)14-8-4-3-7-13-9/h1-8H2

Property Name	Value
Molecular Formula	C10H16O4
Molecular Weight	200.1
AlogP	1.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H16O4

Molecular Weight

200.1

AlogP

1.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

52.6

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	777-95-7
NORMAN SUSDAT
FDA SRS	K085AS8U9A
PubChem	13064
ChemSpider	12520.0

Resources

Reference

CAS NUMBER

777-95-7

NORMAN SUSDAT

FDA SRS

K085AS8U9A

PubChem

13064

ChemSpider

12520.0


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-DIOXACYCLODODECANE-7,12-DIONE

Structure

Physicochemical Descriptors

Cross References