EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90233724

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90233724


InChI Key	DURXSPOWVBWKMA-UHFFFAOYSA-N
Smiles	CC1(C)CC(CC(C)(C)N1)N=C=O
InChI	InChI=1S/C10H18N2O/c1-9(2)5-8(11-7-13)6-10(3,4)12-9/h8,12H,5-6H2,1-4H3

InChI Key

DURXSPOWVBWKMA-UHFFFAOYSA-N

Smiles

CC1(C)CC(CC(C)(C)N1)N=C=O

InChI

InChI=1S/C10H18N2O/c1-9(2)5-8(11-7-13)6-10(3,4)12-9/h8,12H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C10H18N2O1
Molecular Weight	182.14
AlogP	1.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H18N2O1

Molecular Weight

182.14

AlogP

1.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	84712-82-3
NORMAN SUSDAT
PubChem	3020090
ChemSpider	2287086.0

Resources

Reference

CAS NUMBER

84712-82-3

NORMAN SUSDAT

PubChem

3020090

ChemSpider

2287086.0

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

2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References