EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G1GL9J364N
EPA CompTox	DTXSID80205839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G1GL9J364N

EPA CompTox

DTXSID80205839


InChI Key	IFHUOEQJTQWFGJ-UHFFFAOYSA-N
Smiles	NCCCC12CCC(c3ccccc13)c1ccccc21
InChI	InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2

InChI Key

IFHUOEQJTQWFGJ-UHFFFAOYSA-N

Smiles

NCCCC12CCC(c3ccccc13)c1ccccc21

InChI

InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2

Property Name	Value
Molecular Formula	C19H21N1
Molecular Weight	263.17
AlogP	3.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	26.02
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H21N1

Molecular Weight

263.17

AlogP

3.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

26.02

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	5721-37-9
NORMAN SUSDAT
FDA SRS	G1GL9J364N
PubChem	119409
ChemSpider	106651.0

Resources

Reference

CAS NUMBER

5721-37-9

NORMAN SUSDAT

FDA SRS

G1GL9J364N

PubChem

119409

ChemSpider

106651.0

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

DESMETHYLMAPROTILINE

Structure

Physicochemical Descriptors

Cross References