EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J2HUG1I10W
EPA CompTox	DTXSID3042188

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J2HUG1I10W

EPA CompTox

DTXSID3042188


InChI Key	AQSQFWLMFCKKMG-UHFFFAOYSA-N
Smiles	CCCCNC(=O)NCCCC
InChI	InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

InChI Key

AQSQFWLMFCKKMG-UHFFFAOYSA-N

Smiles

CCCCNC(=O)NCCCC

InChI

InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

Property Name	Value
Molecular Formula	C9H20N2O1
Molecular Weight	172.16
AlogP	2.09
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	44.62
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H20N2O1

Molecular Weight

172.16

AlogP

2.09

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

44.62

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1792-17-2
NORMAN SUSDAT
FDA SRS	J2HUG1I10W
PubChem	74523
ChemSpider	67104.0

Resources

Reference

CAS NUMBER

1792-17-2

NORMAN SUSDAT

FDA SRS

J2HUG1I10W

PubChem

74523

ChemSpider

67104.0

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

N,N'-DIBUTYLUREA

Structure

Physicochemical Descriptors

Cross References