EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q2DDJ86V7H
EPA CompTox	DTXSID00918095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q2DDJ86V7H

EPA CompTox

DTXSID00918095


InChI Key	KHXVVWQPIQVNRH-UHFFFAOYSA-N
Smiles	O=C=NCC1CCCC(N=C=O)(C)C1
InChI	InChI=1/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3

InChI Key

KHXVVWQPIQVNRH-UHFFFAOYSA-N

Smiles

O=C=NCC1CCCC(N=C=O)(C)C1

InChI

InChI=1/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3

Property Name	Value
Molecular Formula	C10H14N2O2
Molecular Weight	194.11
AlogP	1.61
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	58.86
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14N2O2

Molecular Weight

194.11

AlogP

1.61

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

58.86

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93776-86-4
NORMAN SUSDAT
FDA SRS	Q2DDJ86V7H
PubChem	3022277

Resources

Reference

CAS NUMBER

93776-86-4

NORMAN SUSDAT

FDA SRS

Q2DDJ86V7H

PubChem

3022277

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

1-ISOCYANATO-3-(ISOCYANATOMETHYL)-1-METHYLCYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References