EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80956293

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80956293


InChI Key	AHBNSOZREBSAMG-UHFFFAOYSA-N
Smiles	O=C=NCCCC(C)CN=C=O
InChI	InChI=1/C8H12N2O2/c1-8(5-10-7-12)3-2-4-9-6-11/h8H,2-5H2,1H3

InChI Key

AHBNSOZREBSAMG-UHFFFAOYSA-N

Smiles

O=C=NCCCC(C)CN=C=O

InChI

InChI=1/C8H12N2O2/c1-8(5-10-7-12)3-2-4-9-6-11/h8H,2-5H2,1H3

Property Name	Value
Molecular Formula	C8H12N2O2
Molecular Weight	168.09
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	58.86
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H12N2O2

Molecular Weight

168.09

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

58.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	34813-62-2
NORMAN SUSDAT
PubChem	3343484

Resources

Reference

CAS NUMBER

34813-62-2

NORMAN SUSDAT

PubChem

3343484

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

2-METHYLPENTANE-1,5-DIYL DIISOCYANATE

Structure

Physicochemical Descriptors

Cross References