EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4KS9LY6J52
EPA CompTox	DTXSID20186754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4KS9LY6J52

EPA CompTox

DTXSID20186754


InChI Key	CHOBLILHXVGGLT-UHFFFAOYSA-N
Smiles	CC(C)N(C(=O)N)c1cc2c(OCO2)cc1
InChI	InChI=1S/C11H14N2O3/c1-7(2)13(11(12)14)8-3-4-9-10(5-8)16-6-15-9/h3-5,7H,6H2,1-2H3,(H2,12,14)

InChI Key

CHOBLILHXVGGLT-UHFFFAOYSA-N

Smiles

CC(C)N(C(=O)N)c1cc2c(OCO2)cc1

InChI

InChI=1S/C11H14N2O3/c1-7(2)13(11(12)14)8-3-4-9-10(5-8)16-6-15-9/h3-5,7H,6H2,1-2H3,(H2,12,14)

Property Name	Value
Molecular Formula	C11H14N2O3
Molecular Weight	222.1
AlogP	2.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.78
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H14N2O3

Molecular Weight

222.1

AlogP

2.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.78

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	33095-94-2
NORMAN SUSDAT
FDA SRS	4KS9LY6J52
PubChem	100555
ChemSpider	90853.0

Resources

Reference

CAS NUMBER

33095-94-2

NORMAN SUSDAT

FDA SRS

4KS9LY6J52

PubChem

100555

ChemSpider

90853.0

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

1-(1,3-BENZODIOXOL-5-YL)-1-ISOPROPYLUREA

Structure

Physicochemical Descriptors

Cross References