EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4V8GQ9XR2
EPA CompTox	DTXSID50199872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4V8GQ9XR2

EPA CompTox

DTXSID50199872


InChI Key	LSKWDEYBJACPBB-UHFFFAOYSA-N
Smiles	CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N1CC1
InChI	InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3

InChI Key

LSKWDEYBJACPBB-UHFFFAOYSA-N

Smiles

CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N1CC1

InChI

InChI=1S/C14H16N2O2S/c1-15(2)13-7-3-6-12-11(13)5-4-8-14(12)19(17,18)16-9-10-16/h3-8H,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C14H16N2O2S1
Molecular Weight	276.09
AlogP	1.91
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	40.39
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H16N2O2S1

Molecular Weight

276.09

AlogP

1.91

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

40.39

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	51908-46-4
NORMAN SUSDAT
FDA SRS	S4V8GQ9XR2
PubChem	104008
ChemSpider	93901.0

Resources

Reference

CAS NUMBER

51908-46-4

NORMAN SUSDAT

FDA SRS

S4V8GQ9XR2

PubChem

104008

ChemSpider

93901.0

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

DANSYLAZIRIDINE

Structure

Physicochemical Descriptors

Cross References