EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60181900

Keyword(s):

Drinking Water Chemicals ; Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60181900


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


InChI Key	OBDKFHFLERWBBI-UHFFFAOYSA-N
Smiles	CCOc1ccc(CC#N)cc1OCC
InChI	InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3

InChI Key

OBDKFHFLERWBBI-UHFFFAOYSA-N

Smiles

CCOc1ccc(CC#N)cc1OCC

InChI

InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3

Property Name	Value
Molecular Formula	C12H15N1O2
Molecular Weight	205.11
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	42.25
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H15N1O2

Molecular Weight

205.11

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

42.25

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27472-21-5
NORMAN SUSDAT
PubChem	520318
ChemSpider	453861.0

Resources

Reference

CAS NUMBER

27472-21-5

NORMAN SUSDAT

PubChem

520318

ChemSpider

453861.0


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).

(3,4-DIETHOXYPHENYL)ACETONITRILE

Structure

Physicochemical Descriptors

Cross References