EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	Q86A197713
EPA CompTox	DTXSID90894071

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

Q86A197713

EPA CompTox

DTXSID90894071


InChI Key	GMMLNKINDDUDCF-RFOBZYEESA-N
Smiles	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
InChI	InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

InChI Key

GMMLNKINDDUDCF-RFOBZYEESA-N

Smiles

CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1

Property Name	Value
Molecular Formula	C12H23N1O10S3
Molecular Weight	437.05
AlogP	-1.8
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	183.18
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H23N1O10S3

Molecular Weight

437.05

AlogP

-1.8

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

183.18

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1432982-77-8
NORMAN SUSDAT
FDA SRS	Q86A197713
PubChem	9548634
ChemSpider	570930.0

Resources

Reference

CAS NUMBER

1432982-77-8

NORMAN SUSDAT

FDA SRS

Q86A197713

PubChem

9548634

ChemSpider

570930.0

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

4-METHYLSULFINYLBUTYL GLUCOSINOLATE

Structure

Physicochemical Descriptors

Cross References