EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3QN8BYN5QF
EPA CompTox	DTXSID40167363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3QN8BYN5QF

EPA CompTox

DTXSID40167363


InChI Key	KKGQTZUTZRNORY-UHFFFAOYSA-N
Smiles	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChI	InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

InChI Key

KKGQTZUTZRNORY-UHFFFAOYSA-N

Smiles

CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N

InChI

InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

Property Name	Value
Molecular Formula	C19H33N1O2
Molecular Weight	307.25
AlogP	3.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	66.48
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H33N1O2

Molecular Weight

307.25

AlogP

3.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

66.48

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	162359-55-9
NORMAN SUSDAT
FDA SRS	3QN8BYN5QF
PubChem	107970
ChemSpider	97087.0

Resources

Reference

CAS NUMBER

162359-55-9

NORMAN SUSDAT

FDA SRS

3QN8BYN5QF

PubChem

107970

ChemSpider

97087.0

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

FINGOLIMOD

Structure

Physicochemical Descriptors

Cross References