EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8432OLU48W
EPA CompTox	DTXSID70167851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8432OLU48W

EPA CompTox

DTXSID70167851


InChI Key	DXNBFDTUGLSSOR-UHFFFAOYSA-N
Smiles	COS(=O)(=O)[O-].Cc1c(N)c2c(C(=O)c3ccccc3C2=O)c(NCCC[N+](C)(C)C)c1
InChI	InChI=1S/C21H25N3O2/c1-13-12-16(23-10-7-11-24(2,3)4)17-18(19(13)22)21(26)15-9-6-5-8-14(15)20(17)25/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2-,22,23,25,26)/p+1

InChI Key

DXNBFDTUGLSSOR-UHFFFAOYSA-N

Smiles

COS(=O)(=O)[O-].Cc1c(N)c2c(C(=O)c3ccccc3C2=O)c(NCCC[N+](C)(C)C)c1

InChI

InChI=1S/C21H25N3O2/c1-13-12-16(23-10-7-11-24(2,3)4)17-18(19(13)22)21(26)15-9-6-5-8-14(15)20(17)25/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2-,22,23,25,26)/p+1

Property Name	Value
Molecular Formula	C21H26N3O2
Molecular Weight	352.2
AlogP	2.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	75.88
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H26N3O2

Molecular Weight

352.2

AlogP

2.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

75.88

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	16517-75-2
NORMAN SUSDAT
FDA SRS	8432OLU48W
ChemSpider	23350007.0

Resources

Reference

CAS NUMBER

16517-75-2

NORMAN SUSDAT

FDA SRS

8432OLU48W

ChemSpider

23350007.0

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

HC BLUE NO. 17

Structure

Physicochemical Descriptors

Cross References