EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28N73Q6O7Y
EPA CompTox	DTXSID101024323

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28N73Q6O7Y

EPA CompTox

DTXSID101024323


InChI Key	YHEIHLVIKSTGJE-GVVCSIHDSA-N
Smiles	[Cl-].CCN(CC)[S](=O)(=O)N[C@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1.[H+]
InChI	InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16?,18+/m0/s1

InChI Key

YHEIHLVIKSTGJE-GVVCSIHDSA-N

Smiles

[Cl-].CCN(CC)[S](=O)(=O)N[C@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1.[H+]

InChI

InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16?,18+/m0/s1

Property Name	Value
Molecular Formula	C19H28N4O2S1
Molecular Weight	376.19
AlogP	2.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	68.44
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H28N4O2S1

Molecular Weight

376.19

AlogP

2.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

68.44

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	64795-23-9
NORMAN SUSDAT
FDA SRS	28N73Q6O7Y

Resources

Reference

CAS NUMBER

64795-23-9

NORMAN SUSDAT

FDA SRS

28N73Q6O7Y

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

ETISULERGINE

Structure

Physicochemical Descriptors

Cross References