EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WD57T6DT3T
EPA CompTox	DTXSID10157115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WD57T6DT3T

EPA CompTox

DTXSID10157115


InChI Key	JLVVHLOSZJGCKM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)NCO
InChI	InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-13(16)14-12-15/h15H,2-12H2,1H3,(H,14,16)

InChI Key

JLVVHLOSZJGCKM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)NCO

InChI

InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-13(16)14-12-15/h15H,2-12H2,1H3,(H,14,16)

Property Name	Value
Molecular Formula	C13H27N1O2
Molecular Weight	229.2
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	52.82
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H27N1O2

Molecular Weight

229.2

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

52.82

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	13157-47-6
NORMAN SUSDAT
FDA SRS	WD57T6DT3T
PubChem	83185
ChemSpider	75052.0

Resources

Reference

CAS NUMBER

13157-47-6

NORMAN SUSDAT

FDA SRS

WD57T6DT3T

PubChem

83185

ChemSpider

75052.0

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-(HYDROXYMETHYL)DODECANAMIDE

Structure

Physicochemical Descriptors

Cross References