EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E4L6L45T5
EPA CompTox	DTXSID60244140

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E4L6L45T5

EPA CompTox

DTXSID60244140


InChI Key	XJWYTCIPMDPJBB-UHFFFAOYSA-N
Smiles	CNC(=O)N(C)NC(=O)C=C
InChI	InChI=1S/C6H11N3O2/c1-4-5(10)8-9(3)6(11)7-2/h4H,1H2,2-3H3,(H,7,11)(H,8,10)

InChI Key

XJWYTCIPMDPJBB-UHFFFAOYSA-N

Smiles

CNC(=O)N(C)NC(=O)C=C

InChI

InChI=1S/C6H11N3O2/c1-4-5(10)8-9(3)6(11)7-2/h4H,1H2,2-3H3,(H,7,11)(H,8,10)

Property Name	Value
Molecular Formula	C6H11N3O2
Molecular Weight	157.09
AlogP	0.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	68.42
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H11N3O2

Molecular Weight

157.09

AlogP

0.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

68.42

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	99587-09-4
NORMAN SUSDAT
FDA SRS	9E4L6L45T5

Resources

Reference

CAS NUMBER

99587-09-4

NORMAN SUSDAT

FDA SRS

9E4L6L45T5

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

2'-METHYL-2'-(N-METHYLCARBAMOYL)ACRYLOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References