EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BONCYQJFFSZGTE-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)OCC1OC(=O)NC1Cc1ccccc1
InChI	InChI=1S/C17H16N2O7S/c20-17-18-15(10-12-4-2-1-3-5-12)16(26-17)11-25-27(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15-16H,10-11H2,(H,18,20)

InChI Key

BONCYQJFFSZGTE-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)S(=O)(=O)OCC1OC(=O)NC1Cc1ccccc1

InChI

InChI=1S/C17H16N2O7S/c20-17-18-15(10-12-4-2-1-3-5-12)16(26-17)11-25-27(23,24)14-8-6-13(7-9-14)19(21)22/h1-9,15-16H,10-11H2,(H,18,20)

Property Name	Value
Molecular Formula	C17H16N2O7S1
Molecular Weight	392.07
AlogP	2.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	128.33
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C17H16N2O7S1

Molecular Weight

392.07

AlogP

2.22

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

128.33

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	162221-28-5
NORMAN SUSDAT
PubChem	22362142
ChemSpider	9233436.0

Resources

Reference

CAS NUMBER

162221-28-5

NORMAN SUSDAT

PubChem

22362142

ChemSpider

9233436.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

[(4S,5S)-4-BENZYL-2-OXO-5-OXAZOLIDINYL]METHYL 4-NITROBENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References