EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3U8NES52CH
EPA CompTox	DTXSID901308298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3U8NES52CH

EPA CompTox

DTXSID901308298


InChI Key	PZILQNGWHUGDLZ-UHFFFAOYSA-N
Smiles	O=C(OC(N=NC(OC(=O)C)(C)C)(C)C)C
InChI	InChI=1/C10H18N2O4/c1-7(13)15-9(3,4)11-12-10(5,6)16-8(2)14/h1-6H3

InChI Key

PZILQNGWHUGDLZ-UHFFFAOYSA-N

Smiles

O=C(OC(N=NC(OC(=O)C)(C)C)(C)C)C

InChI

InChI=1/C10H18N2O4/c1-7(13)15-9(3,4)11-12-10(5,6)16-8(2)14/h1-6H3

Property Name	Value
Molecular Formula	C10H18N2O4
Molecular Weight	230.13
AlogP	2.04
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	77.32
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H18N2O4

Molecular Weight

230.13

AlogP

2.04

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

77.32

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	55204-45-0
NORMAN SUSDAT
FDA SRS	3U8NES52CH
PubChem	98836

Resources

Reference

CAS NUMBER

55204-45-0

NORMAN SUSDAT

FDA SRS

3U8NES52CH

PubChem

98836

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,1'-AZOBIS(1-METHYLETHYL) DIACETATE

Structure

Physicochemical Descriptors

Cross References