EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2072041

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2072041


InChI Key	VAGFVLBAZGSOAC-UHFFFAOYSA-N
Smiles	O=C=NCCCCCC(CCCCCN=C=O)N=C=O
InChI	InChI=1S/C14H21N3O3/c18-11-15-9-5-1-3-7-14(17-13-20)8-4-2-6-10-16-12-19/h14H,1-10H2

InChI Key

VAGFVLBAZGSOAC-UHFFFAOYSA-N

Smiles

O=C=NCCCCCC(CCCCCN=C=O)N=C=O

InChI

InChI=1S/C14H21N3O3/c18-11-15-9-5-1-3-7-14(17-13-20)8-4-2-6-10-16-12-19/h14H,1-10H2

Property Name	Value
Molecular Formula	C14H21N3O3
Molecular Weight	279.16
AlogP	2.48
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	88.29
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H21N3O3

Molecular Weight

279.16

AlogP

2.48

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

88.29

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	70198-24-2
NORMAN SUSDAT
PubChem	112380
ChemSpider	100734.0

Resources

Reference

CAS NUMBER

70198-24-2

NORMAN SUSDAT

PubChem

112380

ChemSpider

100734.0

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

UNDECANE, 1,6,11-TRIISOCYANATO-

Structure

Physicochemical Descriptors

Cross References