EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5AC9L5Y28Y
EPA CompTox	DTXSID6020484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5AC9L5Y28Y

EPA CompTox

DTXSID6020484


InChI Key	QZWKEPYTBWZJJA-UHFFFAOYSA-N
Smiles	COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)N=C=O)N=C=O;COC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(OC)=C1;COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2
InChI	InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3

InChI Key

QZWKEPYTBWZJJA-UHFFFAOYSA-N

Smiles

COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)N=C=O)N=C=O;COC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(OC)=C1;COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2

InChI

InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C16H12N2O4
Molecular Weight	296.08
AlogP	3.31
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	77.32
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H12N2O4

Molecular Weight

296.08

AlogP

3.31

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

77.32

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	91-93-0
NORMAN SUSDAT
FDA SRS	5AC9L5Y28Y

Resources

Reference

CAS NUMBER

91-93-0

NORMAN SUSDAT

FDA SRS

5AC9L5Y28Y

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

3,3'-DIMETHOXYBENZIDINE-4,4'-DIISOCYANATE

Structure

Physicochemical Descriptors

Cross References