EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1B5HPD00PP
EPA CompTox	DTXSID50191093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1B5HPD00PP

EPA CompTox

DTXSID50191093


InChI Key	PMWMXMYOKCFDIB-KRWDZBQOSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1
InChI	InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-19(22)17-14-15-18(21)20-17/h17H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

InChI Key

PMWMXMYOKCFDIB-KRWDZBQOSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1

InChI

InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-19(22)17-14-15-18(21)20-17/h17H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

Property Name	Value
Molecular Formula	C19H35N1O3
Molecular Weight	325.26
AlogP	5.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	58.89
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H35N1O3

Molecular Weight

325.26

AlogP

5.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

58.89

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	37673-27-1
NORMAN SUSDAT
FDA SRS	1B5HPD00PP
PubChem	22840767
ChemSpider	18595073.0

Resources

Reference

CAS NUMBER

37673-27-1

NORMAN SUSDAT

FDA SRS

1B5HPD00PP

PubChem

22840767

ChemSpider

18595073.0

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

MYRISTYL PCA

Structure

Physicochemical Descriptors

Cross References