EcoDrugPlus


Synonyms	Dabco deoa-lf Diethanolamine Diolamine N,n'-iminodiethanol NSC-4959 Niax deoa-lf Tegoamin deoa 85
Status
Molecule Category	UNKNOWN
UNII	AZE05TDV2V
EPA CompTox	DTXSID3021932

Synonyms

Dabco deoa-lf

Diethanolamine

Diolamine

N,n'-iminodiethanol

NSC-4959

Niax deoa-lf

Tegoamin deoa 85

Status

Molecule Category

UNKNOWN

UNII

AZE05TDV2V

EPA CompTox

DTXSID3021932


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


InChI Key	ZBCBWPMODOFKDW-UHFFFAOYSA-N
Smiles	OCCNCCO
InChI	InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChI Key

ZBCBWPMODOFKDW-UHFFFAOYSA-N

Smiles

OCCNCCO

InChI

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

Property Name	Value
Molecular Formula	C4H11NO2
Molecular Weight	105.14
AlogP	-1.44
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	52.49
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H11NO2

Molecular Weight

105.14

AlogP

-1.44

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

52.49

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

7.0

Resources	Reference
ChEBI	28123
ChEMBL	CHEMBL119604
FDA SRS	AZE05TDV2V
Human Metabolome Database	HMDB0004437
KEGG	C06772
PubChem	8113
SureChEMBL	SCHEMBL2324
ZINC	ZINC000005975487

Resources

Reference

ChEBI

28123

ChEMBL

CHEMBL119604

FDA SRS

AZE05TDV2V

Human Metabolome Database

KEGG

PubChem

SureChEMBL

ZINC


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).

DIETHANOLAMINE

Structure

Physicochemical Descriptors

Cross References