EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	9YRG98MG30
EPA CompTox	DTXSID6051518

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

9YRG98MG30

EPA CompTox

DTXSID6051518


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


InChI Key	ZXFNOEJFYLQUSB-UHFFFAOYSA-N
Smiles	CC(=O)OC(C)(C)CCc1ccccc1
InChI	InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI Key

ZXFNOEJFYLQUSB-UHFFFAOYSA-N

Smiles

CC(=O)OC(C)(C)CCc1ccccc1

InChI

InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	103-07-1
NORMAN SUSDAT
FDA SRS	9YRG98MG30
PubChem	7633
ChemSpider	7351.0

Resources

Reference

CAS NUMBER

103-07-1

NORMAN SUSDAT

FDA SRS

9YRG98MG30

PubChem

7633

ChemSpider

7351.0


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).

1,1-DIMETHYL-3-PHENYLPROPYL ACETATE

Structure

Physicochemical Descriptors

Cross References