EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70983654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70983654


InChI Key	IOYGDHLFVLOGBL-UHFFFAOYSA-N
Smiles	O=C=NC1=CC=CC(=C1)CNC(=O)OCCC(OC(=O)NCC=2C=CC=C(N=C=O)C2)C
InChI	InChI=1/C22H22N4O6/c1-16(32-22(30)24-13-18-5-3-7-20(11-18)26-15-28)8-9-31-21(29)23-12-17-4-2-6-19(10-17)25-14-27/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,29)(H,24,30)

InChI Key

IOYGDHLFVLOGBL-UHFFFAOYSA-N

Smiles

O=C=NC1=CC=CC(=C1)CNC(=O)OCCC(OC(=O)NCC=2C=CC=C(N=C=O)C2)C

InChI

InChI=1/C22H22N4O6/c1-16(32-22(30)24-13-18-5-3-7-20(11-18)26-15-28)8-9-31-21(29)23-12-17-4-2-6-19(10-17)25-14-27/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,29)(H,24,30)

Property Name	Value
Molecular Formula	C22H22N4O6
Molecular Weight	438.15
AlogP	3.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	142.5
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H22N4O6

Molecular Weight

438.15

AlogP

3.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

142.5

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	65105-00-2
NORMAN SUSDAT
PubChem	21117802

Resources

Reference

CAS NUMBER

65105-00-2

NORMAN SUSDAT

PubChem

21117802

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

1-METHYLPROPANE-1,3-DIYL BIS[(3-ISOCYANATOBENZYL)CARBAMATE]

Structure

Physicochemical Descriptors

Cross References