EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99QVL5KPSU
EPA CompTox	DTXSID90862331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99QVL5KPSU

EPA CompTox

DTXSID90862331


InChI Key	QTQWMSOQOSJFBV-UHFFFAOYSA-N
Smiles	N=1C=CC=C2C=C(OC)C=C(NC(C)CCCN(CC)CC)C12
InChI	InChI=1/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3

InChI Key

QTQWMSOQOSJFBV-UHFFFAOYSA-N

Smiles

N=1C=CC=C2C=C(OC)C=C(NC(C)CCCN(CC)CC)C12

InChI

InChI=1/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3

Property Name	Value
Molecular Formula	C19H29N3O
Molecular Weight	315.23
AlogP	4.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	37.39
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H29N3O

Molecular Weight

315.23

AlogP

4.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

37.39

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	491-92-9
NORMAN SUSDAT
FDA SRS	99QVL5KPSU
PubChem	10290

Resources

Reference

CAS NUMBER

491-92-9

NORMAN SUSDAT

FDA SRS

99QVL5KPSU

PubChem

10290

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, 23^rd March 2026

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Structure

Physicochemical Descriptors

Cross References