EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	VAIAHWBLSPENDF-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)[O-].C2CCC3=[N+](CC2)CCCN3
InChI	InChI=1/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H2;2-5H,1H3,(H,8,9,10)

InChI Key

VAIAHWBLSPENDF-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)[O-].C2CCC3=[N+](CC2)CCCN3

InChI

InChI=1/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H2;2-5H,1H3,(H,8,9,10)

Property Name	Value
Molecular Formula	C16H24N2O3S
Molecular Weight	324.15
AlogP	2.91
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.97
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H24N2O3S

Molecular Weight

324.15

AlogP

2.91

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.97

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	51376-18-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

51376-18-2

NORMAN SUSDAT

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,3,4,6,7,8,9,10-OCTAHYDROPYRIMIDO[1,2-A]AZEPINIUM (P-TOLYLSULPHONATE)

Structure

Physicochemical Descriptors

Cross References