EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EXU55RM3QL
EPA CompTox	DTXSID50234378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EXU55RM3QL

EPA CompTox

DTXSID50234378


InChI Key	IXWWIWYEZFJLLD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO
InChI	InChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21(26)23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26)

InChI Key

IXWWIWYEZFJLLD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO

InChI

InChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21(26)23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26)

Property Name	Value
Molecular Formula	C21H44N2O3
Molecular Weight	372.34
AlogP	4.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	76.29
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H44N2O3

Molecular Weight

372.34

AlogP

4.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

76.29

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85187-62-8
NORMAN SUSDAT
FDA SRS	EXU55RM3QL
PubChem	3020502
ChemSpider	2287381.0

Resources

Reference

CAS NUMBER

85187-62-8

NORMAN SUSDAT

FDA SRS

EXU55RM3QL

PubChem

3020502

ChemSpider

2287381.0

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-HEXADECYL-1,1-BIS(2-HYDROXYETHYL)UREA

Structure

Physicochemical Descriptors

Cross References