EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	69A68W7YAE
EPA CompTox	DTXSID4075293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

69A68W7YAE

EPA CompTox

DTXSID4075293


InChI Key	NNZVKALEGZPYKL-UHFFFAOYSA-N
Smiles	CC(C)CN=C=O
InChI	InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

InChI Key

NNZVKALEGZPYKL-UHFFFAOYSA-N

Smiles

CC(C)CN=C=O

InChI

InChI=1S/C5H9NO/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

Property Name	Value
Molecular Formula	C5H9N1O1
Molecular Weight	99.07
AlogP	0.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.43
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H9N1O1

Molecular Weight

99.07

AlogP

0.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.43

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	1873-29-6
NORMAN SUSDAT
FDA SRS	69A68W7YAE
PubChem	61281
ChemSpider	55220.0

Resources

Reference

CAS NUMBER

1873-29-6

NORMAN SUSDAT

FDA SRS

69A68W7YAE

PubChem

61281

ChemSpider

55220.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PROPANE, 1-ISOCYANATO-2-METHYL-

Structure

Physicochemical Descriptors

Cross References