EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50183079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50183079


InChI Key	OWQUXTJOSOUAFJ-UHFFFAOYSA-N
Smiles	Cc1c(cc(N=C=O)c(c1)C(c1ccccc1)c1cc(C)c(cc1N=C=O)N=C=O)N=C=O
InChI	InChI=1S/C25H16N4O4/c1-16-8-19(23(28-14-32)10-21(16)26-12-30)25(18-6-4-3-5-7-18)20-9-17(2)22(27-13-31)11-24(20)29-15-33/h3-11,25H,1-2H3

InChI Key

OWQUXTJOSOUAFJ-UHFFFAOYSA-N

Smiles

Cc1c(cc(N=C=O)c(c1)C(c1ccccc1)c1cc(C)c(cc1N=C=O)N=C=O)N=C=O

InChI

InChI=1S/C25H16N4O4/c1-16-8-19(23(28-14-32)10-21(16)26-12-30)25(18-6-4-3-5-7-18)20-9-17(2)22(27-13-31)11-24(20)29-15-33/h3-11,25H,1-2H3

Property Name	Value
Molecular Formula	C25H16N4O4
Molecular Weight	436.12
AlogP	5.35
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	117.72
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H16N4O4

Molecular Weight

436.12

AlogP

5.35

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

117.72

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	28886-07-9
NORMAN SUSDAT
PubChem	3035254
ChemSpider	2299537.0

Resources

Reference

CAS NUMBER

28886-07-9

NORMAN SUSDAT

PubChem

3035254

ChemSpider

2299537.0

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

4,4'-BENZYLIDENEBIS(6-METHYL-M-PHENYLENE) TETRAISOCYANATE

Structure

Physicochemical Descriptors

Cross References