EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	30YI1289VY
EPA CompTox	DTXSID7021027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

30YI1289VY

EPA CompTox

DTXSID7021027


InChI Key	YFCDLVPYFMHRQZ-UHFFFAOYSA-N
Smiles	OCCN(CCO)N=O
InChI	InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2

InChI Key

YFCDLVPYFMHRQZ-UHFFFAOYSA-N

Smiles

OCCN(CCO)N=O

InChI

InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2

Property Name	Value
Molecular Formula	C4H10N2O3
Molecular Weight	134.07
AlogP	-1.05
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	73.13
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H10N2O3

Molecular Weight

134.07

AlogP

-1.05

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

73.13

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1116-54-7
NORMAN SUSDAT
FDA SRS	30YI1289VY
PubChem	14223
ChemSpider	13587.0

Resources

Reference

CAS NUMBER

1116-54-7

NORMAN SUSDAT

FDA SRS

30YI1289VY

PubChem

14223

ChemSpider

13587.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

N-NITROSODIETHANOLAMINE

Structure

Physicochemical Descriptors

Cross References