EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10887682

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10887682


InChI Key	GNDOBZLRZOCGAS-UHFFFAOYSA-N
Smiles	O=C=NCCOC(=O)C(N=C=O)CCCCN=C=O
InChI	InChI=1/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2

InChI Key

GNDOBZLRZOCGAS-UHFFFAOYSA-N

Smiles

O=C=NCCOC(=O)C(N=C=O)CCCCN=C=O

InChI

InChI=1/C11H13N3O5/c15-7-12-4-2-1-3-10(14-9-17)11(18)19-6-5-13-8-16/h10H,1-6H2

Property Name	Value
Molecular Formula	C11H13N3O5
Molecular Weight	267.09
AlogP	0.08
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	114.59
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H13N3O5

Molecular Weight

267.09

AlogP

0.08

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

114.59

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	69878-18-8
NORMAN SUSDAT
PubChem	112168

Resources

Reference

CAS NUMBER

69878-18-8

NORMAN SUSDAT

PubChem

112168

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-ISOCYANATOETHYL 2,6-DIISOCYANATOHEXANOATE

Structure

Physicochemical Descriptors

Cross References