EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069427

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069427


InChI Key	GXMMZTHFSJKQLE-UHFFFAOYSA-N
Smiles	O=C=NCc1cc(NC(=O)OCCOCCOC(=O)Nc2cc(CN=C=O)ccc2)ccc1
InChI	InChI=1S/C22H22N4O7/c27-15-23-13-17-3-1-5-19(11-17)25-21(29)32-9-7-31-8-10-33-22(30)26-20-6-2-4-18(12-20)14-24-16-28/h1-6,11-12H,7-10,13-14H2,(H,25,29)(H,26,30)

InChI Key

GXMMZTHFSJKQLE-UHFFFAOYSA-N

Smiles

O=C=NCc1cc(NC(=O)OCCOCCOC(=O)Nc2cc(CN=C=O)ccc2)ccc1

InChI

InChI=1S/C22H22N4O7/c27-15-23-13-17-3-1-5-19(11-17)25-21(29)32-9-7-31-8-10-33-22(30)26-20-6-2-4-18(12-20)14-24-16-28/h1-6,11-12H,7-10,13-14H2,(H,25,29)(H,26,30)

Property Name	Value
Molecular Formula	C22H22N4O7
Molecular Weight	454.15
AlogP	3.2
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	151.73
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H22N4O7

Molecular Weight

454.15

AlogP

3.2

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

151.73

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	60732-52-7
NORMAN SUSDAT
PubChem	109006
ChemSpider	98024.0

Resources

Reference

CAS NUMBER

60732-52-7

NORMAN SUSDAT

PubChem

109006

ChemSpider

98024.0

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

CARBAMIC ACID, (3-ISOCYANATOMETHYLPHENYL)-, OXYDI-2,1-ETHANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References