EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals ; Food Contact Chemicals ; Indoor Environment Substances ; Plastic additives
Molecule Category	Free-form
UNII	E7JVN2243X
EPA CompTox	DTXSID9044748

Keyword(s):

Human Metabolites ; Drinking Water Chemicals ; Food Contact Chemicals ; Indoor Environment Substances ; Plastic additives

Molecule Category

Free-form

UNII

E7JVN2243X

EPA CompTox

DTXSID9044748


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


InChI Key	QNODIIQQMGDSEF-UHFFFAOYSA-N
Smiles	OC1(CCCCC1)C(=O)c1ccccc1
InChI	InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

InChI Key

QNODIIQQMGDSEF-UHFFFAOYSA-N

Smiles

OC1(CCCCC1)C(=O)c1ccccc1

InChI

InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

Property Name	Value
Molecular Formula	C13H16O2
Molecular Weight	204.12
AlogP	2.56
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H16O2

Molecular Weight

204.12

AlogP

2.56

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	947-19-3
NORMAN SUSDAT
FDA SRS	E7JVN2243X
PubChem	70355
ChemSpider	63536.0

Resources

Reference

CAS NUMBER

947-19-3

NORMAN SUSDAT

FDA SRS

E7JVN2243X

PubChem

70355

ChemSpider

63536.0


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-HYDROXYCYCLOHEXYL)(PHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References