EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240905

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240905


InChI Key	AYEGYNYLXCZWQH-UHFFFAOYSA-N
Smiles	Cc1c(cccc1Cc1c(cccc1)N=C=O)N=C=O
InChI	InChI=1S/C16H12N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h2-8H,9H2,1H3

InChI Key

AYEGYNYLXCZWQH-UHFFFAOYSA-N

Smiles

Cc1c(cccc1Cc1c(cccc1)N=C=O)N=C=O

InChI

InChI=1S/C16H12N2O2/c1-12-13(6-4-8-15(12)17-10-19)9-14-5-2-3-7-16(14)18-11-20/h2-8H,9H2,1H3

Property Name	Value
Molecular Formula	C16H12N2O2
Molecular Weight	264.09
AlogP	3.52
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	58.86
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12N2O2

Molecular Weight

264.09

AlogP

3.52

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

58.86

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94166-36-6
NORMAN SUSDAT
PubChem	3023907
ChemSpider	2289958.0

Resources

Reference

CAS NUMBER

94166-36-6

NORMAN SUSDAT

PubChem

3023907

ChemSpider

2289958.0

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

3-(O-ISOCYANATOBENZYL)-O-TOLYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References