EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	77IB43T49K
EPA CompTox	DTXSID2020214

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

77IB43T49K

EPA CompTox

DTXSID2020214


InChI Key	LSWOCDLIYSKTRX-UHFFFAOYSA-N
Smiles	CCCCN(N=O)C(N)=O
InChI	InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)

InChI Key

LSWOCDLIYSKTRX-UHFFFAOYSA-N

Smiles

CCCCN(N=O)C(N)=O

InChI

InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)

Property Name	Value
Molecular Formula	C5H11N3O2
Molecular Weight	145.09
AlogP	1.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	76.75
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H11N3O2

Molecular Weight

145.09

AlogP

1.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

76.75

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	869-01-2
NORMAN SUSDAT
FDA SRS	77IB43T49K

Resources

Reference

CAS NUMBER

869-01-2

NORMAN SUSDAT

FDA SRS

77IB43T49K

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

N-BUTYL-N-NITROSOUREA

Structure

Physicochemical Descriptors

Cross References