EcoDrugPlus


Keyword(s):	Human Metabolites ; Food Contact Chemicals
Molecule Category	Free-form
UNII	FYS3E9NBA3
EPA CompTox	DTXSID6041636

Keyword(s):

Human Metabolites ; Food Contact Chemicals

Molecule Category

Free-form

UNII

FYS3E9NBA3

EPA CompTox

DTXSID6041636


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


InChI Key	QUMXDOLUJCHOAY-UHFFFAOYSA-N
Smiles	CC(OC(C)=O)c1ccccc1
InChI	InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

InChI Key

QUMXDOLUJCHOAY-UHFFFAOYSA-N

Smiles

CC(OC(C)=O)c1ccccc1

InChI

InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	93-92-5
NORMAN SUSDAT
FDA SRS	FYS3E9NBA3
PubChem	62341
ChemSpider	56133.0

Resources

Reference

CAS NUMBER

93-92-5

NORMAN SUSDAT

FDA SRS

FYS3E9NBA3

PubChem

62341

ChemSpider

56133.0


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).

(+/-)-ALPHA-METHYLBENZYL ACETATE

Structure

Physicochemical Descriptors

Cross References