EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240927


InChI Key	GMRNPNMSFIZWBC-UHFFFAOYSA-N
Smiles	Cc1c(cc(Cc2c(cccc2)N=C=O)cc1N=C=O)N=C=O
InChI	InChI=1S/C17H11N3O3/c1-12-16(19-10-22)7-13(8-17(12)20-11-23)6-14-4-2-3-5-15(14)18-9-21/h2-5,7-8H,6H2,1H3

InChI Key

GMRNPNMSFIZWBC-UHFFFAOYSA-N

Smiles

Cc1c(cc(Cc2c(cccc2)N=C=O)cc1N=C=O)N=C=O

InChI

InChI=1S/C17H11N3O3/c1-12-16(19-10-22)7-13(8-17(12)20-11-23)6-14-4-2-3-5-15(14)18-9-21/h2-5,7-8H,6H2,1H3

Property Name	Value
Molecular Formula	C17H11N3O3
Molecular Weight	305.08
AlogP	3.49
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	88.29
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H11N3O3

Molecular Weight

305.08

AlogP

3.49

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

88.29

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94166-83-3
NORMAN SUSDAT
PubChem	44146124
ChemSpider	21167046.0

Resources

Reference

CAS NUMBER

94166-83-3

NORMAN SUSDAT

PubChem

44146124

ChemSpider

21167046.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-(O-ISOCYANATOBENZYL)-2-METHYL-M-PHENYLENE DIISOCYANATE

Structure

Physicochemical Descriptors

Cross References