EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RHNNQENFSNOGAM-UHFFFAOYSA-N
Smiles	O=C=NCCCCC(CCCN=C=O)CN=C=O
InChI	InChI=1S/C12H17N3O3/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17/h12H,1-8H2

InChI Key

RHNNQENFSNOGAM-UHFFFAOYSA-N

Smiles

O=C=NCCCCC(CCCN=C=O)CN=C=O

InChI

InChI=1S/C12H17N3O3/c16-9-13-6-2-1-4-12(8-15-11-18)5-3-7-14-10-17/h12H,1-8H2

Property Name	Value
Molecular Formula	C12H17N3O3
Molecular Weight	251.13
AlogP	1.56
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	88.29
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H17N3O3

Molecular Weight

251.13

AlogP

1.56

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

88.29

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	79371-37-2
NORMAN SUSDAT
PubChem	11043198
ChemSpider	9218366.0

Resources

Reference

CAS NUMBER

79371-37-2

NORMAN SUSDAT

PubChem

11043198

ChemSpider

9218366.0

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...

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Last update: Monday, 3 November 2025

1,8-DIISOCYANATO-4-ISOCYANATOMETHYLOCTANE

Structure

Physicochemical Descriptors

Cross References