EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30165994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30165994


InChI Key	USXSCBCCYNVIPN-UHFFFAOYSA-N
Smiles	CC(C)(C)CN=C=O
InChI	InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3

InChI Key

USXSCBCCYNVIPN-UHFFFAOYSA-N

Smiles

CC(C)(C)CN=C=O

InChI

InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3

Property Name	Value
Molecular Formula	C6H11N1O1
Molecular Weight	113.08
AlogP	1.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H11N1O1

Molecular Weight

113.08

AlogP

1.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	15592-29-7
NORMAN SUSDAT
PubChem	85011
ChemSpider	76685.0

Resources

Reference

CAS NUMBER

15592-29-7

NORMAN SUSDAT

PubChem

85011

ChemSpider

76685.0

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

2,2-DIMETHYLPROPYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References