EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	HXR5BK5BRC
EPA CompTox	DTXSID20430744

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

HXR5BK5BRC

EPA CompTox

DTXSID20430744


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


InChI Key	LJAGLQVRUZWQGK-UHFFFAOYSA-N
Smiles	O=C1CCCCCCCC(=O)O1
InChI	InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2

InChI Key

LJAGLQVRUZWQGK-UHFFFAOYSA-N

Smiles

O=C1CCCCCCCC(=O)O1

InChI

InChI=1S/C9H14O3/c10-8-6-4-2-1-3-5-7-9(11)12-8/h1-7H2

Property Name	Value
Molecular Formula	C9H14O3
Molecular Weight	170.09
AlogP	1.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H14O3

Molecular Weight

170.09

AlogP

1.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

43.37

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4196-95-6
NORMAN SUSDAT
FDA SRS	HXR5BK5BRC

Resources

Reference

CAS NUMBER

4196-95-6

NORMAN SUSDAT

FDA SRS

HXR5BK5BRC


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).

AZELAIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References