EcoDrugPlus


Synonyms	L-sulforaphane
Status
Molecule Category	UNKNOWN
UNII	7J94TPZ10L

Synonyms

L-sulforaphane

Status

Molecule Category

UNKNOWN

UNII

7J94TPZ10L


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	SUVMJBTUFCVSAD-JTQLQIEISA-N
Smiles	C[S@+]([O-])CCCCN=C=S
InChI	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1

InChI Key

SUVMJBTUFCVSAD-JTQLQIEISA-N

Smiles

C[S@+]([O-])CCCCN=C=S

InChI

InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1

Property Name	Value
Molecular Formula	C6H11NOS2
Molecular Weight	177.29
AlogP	1.25
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	29.43
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H11NOS2

Molecular Weight

177.29

AlogP

1.25

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

29.43

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEBI	47809
ChEMBL	CHEMBL1627201
FDA SRS	7J94TPZ10L
ZINC	ZINC000003875035

Resources

Reference

ChEBI

ChEMBL

FDA SRS

ZINC


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

L-SULFORAPHANE

Structure

Physicochemical Descriptors

Related Entries

Cross References