EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	9Y44AGE980
EPA CompTox	DTXSID3058616

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

9Y44AGE980

EPA CompTox

DTXSID3058616


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


InChI Key	AMSDWLOANMAILF-UHFFFAOYSA-N
Smiles	OCCN1C=NC=C1
InChI	InChI=1/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2

InChI Key

AMSDWLOANMAILF-UHFFFAOYSA-N

Smiles

OCCN1C=NC=C1

InChI

InChI=1/C5H8N2O/c8-4-3-7-2-1-6-5-7/h1-2,5,8H,3-4H2

Property Name	Value
Molecular Formula	C5H8N2O
Molecular Weight	112.06
AlogP	-0.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.05
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H8N2O

Molecular Weight

112.06

AlogP

-0.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.05

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1615-14-1
NORMAN SUSDAT
FDA SRS	9Y44AGE980
PubChem	74168

Resources

Reference

CAS NUMBER

1615-14-1

NORMAN SUSDAT

FDA SRS

9Y44AGE980

PubChem

74168


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).

1H-IMIDAZOLE-1-ETHANOL

Structure

Physicochemical Descriptors

Cross References