EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID201003295

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID201003295


InChI Key	CSMYCLLHRFFFLG-IRHMCKRBSA-N
Smiles	C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1

InChI Key

CSMYCLLHRFFFLG-IRHMCKRBSA-N

Smiles

C1=CC2=C(C(=C1)O)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1

Property Name	Value
Molecular Formula	C16H20N2O10S2
Molecular Weight	463.05
AlogP	-1.55
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	204.96
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C16H20N2O10S2

Molecular Weight

463.05

AlogP

-1.55

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

204.96

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	83327-20-2
NORMAN SUSDAT
PubChem	656561
ChemSpider	7851182.0

Resources

Reference

CAS NUMBER

83327-20-2

NORMAN SUSDAT

PubChem

656561

ChemSpider

7851182.0

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

1-S-[2-(4-OXIDO-1H-INDOL-3-YL)-N-(SULFOOXY)ETHANIMIDOYL]-1-THIOHEXOPYRANOSE (4- HYDROXYGLUCOBRASSICIN)

Structure

Physicochemical Descriptors

Cross References