EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8VT5CRN4SN
EPA CompTox	DTXSID50182421

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8VT5CRN4SN

EPA CompTox

DTXSID50182421


InChI Key	XTTHAADPPZNOBT-UHFFFAOYSA-N
Smiles	COc1c(N)cc(cc1)S(=O)(=O)Cc1ccccc1
InChI	InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3

InChI Key

XTTHAADPPZNOBT-UHFFFAOYSA-N

Smiles

COc1c(N)cc(cc1)S(=O)(=O)Cc1ccccc1

InChI

InChI=1S/C14H15NO3S/c1-18-14-8-7-12(9-13(14)15)19(16,17)10-11-5-3-2-4-6-11/h2-9H,10,15H2,1H3

Property Name	Value
Molecular Formula	C14H15N1O3S1
Molecular Weight	277.08
AlogP	2.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	69.39
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H15N1O3S1

Molecular Weight

277.08

AlogP

2.25

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

69.39

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2815-50-1
NORMAN SUSDAT
FDA SRS	8VT5CRN4SN
PubChem	76059
ChemSpider	68552.0

Resources

Reference

CAS NUMBER

2815-50-1

NORMAN SUSDAT

FDA SRS

8VT5CRN4SN

PubChem

76059

ChemSpider

68552.0

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

5-BENZYLSULPHONYL-O-ANISIDINE

Structure

Physicochemical Descriptors

Cross References