EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60234647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60234647


InChI Key	AHXPEHBCIOCGOK-UHFFFAOYSA-N
Smiles	O=C=Nc1ccccc1Cc1c(N=C=O)c(Cc2c(N=C=O)c(Cc3c(N=C=O)c(Cc4c(cccc4)N=C=O)ccc3)ccc2)ccc1
InChI	InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2

InChI Key

AHXPEHBCIOCGOK-UHFFFAOYSA-N

Smiles

O=C=Nc1ccccc1Cc1c(N=C=O)c(Cc2c(N=C=O)c(Cc3c(N=C=O)c(Cc4c(cccc4)N=C=O)ccc3)ccc2)ccc1

InChI

InChI=1S/C39H25N5O5/c45-22-40-35-16-3-1-8-27(35)18-29-10-5-12-31(37(29)42-24-47)20-33-14-7-15-34(39(33)44-26-49)21-32-13-6-11-30(38(32)43-25-48)19-28-9-2-4-17-36(28)41-23-46/h1-17H,18-21H2

Property Name	Value
Molecular Formula	C39H25N5O5
Molecular Weight	643.19
AlogP	7.89
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	13.0
Polar Surface Area	147.15
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C39H25N5O5

Molecular Weight

643.19

AlogP

7.89

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

13.0

Polar Surface Area

147.15

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	85423-11-6
NORMAN SUSDAT
PubChem	3020728
ChemSpider	2287543.0

Resources

Reference

CAS NUMBER

85423-11-6

NORMAN SUSDAT

PubChem

3020728

ChemSpider

2287543.0

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

2,6-BIS(2-ISOCYANATO-3-((2-ISOCYANATOPHENYL)METHYL)BENZYL)PHENYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References