EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	27YG812J1I
EPA CompTox	DTXSID4040420

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

27YG812J1I

EPA CompTox

DTXSID4040420


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


InChI Key	YZXBAPSDXZZRGB-CGRWFSSPSA-N
Smiles	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)=O
InChI	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+

InChI Key

YZXBAPSDXZZRGB-CGRWFSSPSA-N

Smiles

CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(O)=O

InChI

InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+

Property Name	Value
Molecular Formula	C20H32O2
Molecular Weight	304.24
AlogP	6.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H32O2

Molecular Weight

304.24

AlogP

6.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	506-32-1
NORMAN SUSDAT
FDA SRS	27YG812J1I
PubChem	5312542
ChemSpider	4471967.0

Resources

Reference

CAS NUMBER

506-32-1

NORMAN SUSDAT

FDA SRS

27YG812J1I

PubChem

5312542

ChemSpider

4471967.0


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).

ARACHIDONIC ACID

Structure

Physicochemical Descriptors

Cross References