EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T7L49M42RH
EPA CompTox	DTXSID40234589

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T7L49M42RH

EPA CompTox

DTXSID40234589


InChI Key	BYABUGFHWIOBQQ-UHFFFAOYSA-N
Smiles	O=C=Nc1ccccc1Cc1c(N=C=O)c(Cc2cccc(Cc3ccccc3N=C=O)c2N=C=O)ccc1
InChI	InChI=1S/C31H20N4O4/c36-18-32-28-13-3-1-7-22(28)15-24-9-5-11-26(30(24)34-20-38)17-27-12-6-10-25(31(27)35-21-39)16-23-8-2-4-14-29(23)33-19-37/h1-14H,15-17H2

InChI Key

BYABUGFHWIOBQQ-UHFFFAOYSA-N

Smiles

O=C=Nc1ccccc1Cc1c(N=C=O)c(Cc2cccc(Cc3ccccc3N=C=O)c2N=C=O)ccc1

InChI

InChI=1S/C31H20N4O4/c36-18-32-28-13-3-1-7-22(28)15-24-9-5-11-26(30(24)34-20-38)17-27-12-6-10-25(31(27)35-21-39)16-23-8-2-4-14-29(23)33-19-37/h1-14H,15-17H2

Property Name	Value
Molecular Formula	C31H20N4O4
Molecular Weight	512.15
AlogP	6.33
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	117.72
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H20N4O4

Molecular Weight

512.15

AlogP

6.33

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

117.72

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	85392-14-9
NORMAN SUSDAT
FDA SRS	T7L49M42RH
PubChem	163456
ChemSpider	117817.0

Resources

Reference

CAS NUMBER

85392-14-9

NORMAN SUSDAT

FDA SRS

T7L49M42RH

PubChem

163456

ChemSpider

117817.0

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...

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Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(6-(O-ISOCYANATOBENZYL)PHENYL) DIISOCYANATE

Structure

Physicochemical Descriptors

Cross References