EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60235013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60235013


InChI Key	PPYKUFYYEBSDQG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCNC(=O)N(COCCCC)COCCCC
InChI	InChI=1S/C29H60N2O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-29(32)31(27-33-25-8-5-2)28-34-26-9-6-3/h4-28H2,1-3H3,(H,30,32)

InChI Key

PPYKUFYYEBSDQG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCNC(=O)N(COCCCC)COCCCC

InChI

InChI=1S/C29H60N2O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-29(32)31(27-33-25-8-5-2)28-34-26-9-6-3/h4-28H2,1-3H3,(H,30,32)

Property Name	Value
Molecular Formula	C29H60N2O3
Molecular Weight	484.46
AlogP	9.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	27.0
Polar Surface Area	54.29
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C29H60N2O3

Molecular Weight

484.46

AlogP

9.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

27.0

Polar Surface Area

54.29

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85712-02-3
NORMAN SUSDAT
PubChem	3020913
ChemSpider	2287684.0

Resources

Reference

CAS NUMBER

85712-02-3

NORMAN SUSDAT

PubChem

3020913

ChemSpider

2287684.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1-BIS(BUTOXYMETHYL)-3-OCTADECYLUREA

Structure

Physicochemical Descriptors

Cross References