EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8RJS2XF3D4
EPA CompTox	DTXSID20232785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8RJS2XF3D4

EPA CompTox

DTXSID20232785


InChI Key	VYKYSTWKUAETPR-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Nc1c(O)cccc1
InChI	InChI=1S/C9H12N2O2/c1-11(2)9(13)10-7-5-3-4-6-8(7)12/h3-6,12H,1-2H3,(H,10,13)

InChI Key

VYKYSTWKUAETPR-UHFFFAOYSA-N

Smiles

CN(C)C(=O)Nc1c(O)cccc1

InChI

InChI=1S/C9H12N2O2/c1-11(2)9(13)10-7-5-3-4-6-8(7)12/h3-6,12H,1-2H3,(H,10,13)

Property Name	Value
Molecular Formula	C9H12N2O2
Molecular Weight	180.09
AlogP	1.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	56.06
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12N2O2

Molecular Weight

180.09

AlogP

1.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

56.06

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	83898-17-3
NORMAN SUSDAT
FDA SRS	8RJS2XF3D4
PubChem	3019447
ChemSpider	2286656.0

Resources

Reference

CAS NUMBER

83898-17-3

NORMAN SUSDAT

FDA SRS

8RJS2XF3D4

PubChem

3019447

ChemSpider

2286656.0

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

3-(2-HYDROXYPHENYL)-1,1-DIMETHYLUREA

Structure

Physicochemical Descriptors

Cross References