SULFORAPHANE


Synonyms	(-)-sulforaphane (r)-sulforaphane 4-(Methylsulfinyl)Butyl Isothiocyanate Sulforaphane Sulforaphane, (r)-
Status
Molecule Category	Free-form
UNII	GA49J4310U
EPA CompTox	DTXSID40162196


InChI Key	SUVMJBTUFCVSAD-UHFFFAOYSA-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

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family	-	-	-	-	69
Enzyme	-	400	-	-	69
Transcription factor	580-870	-	-	-	42.06
Unclassified protein	870	-	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	580-870	-	-	-	54.05-88.32
Mus musculus	-	400	-	-	83.7-83.7
Pseudomonas aeruginosa	-	-	-	-	42.06

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
CAS NUMBER	142825-10-3
ChEBI	47807
ChEMBL	CHEMBL48802
FDA SRS	GA49J4310U
Human Metabolome Database	HMDB0005792
Guide to Pharmacology	6569
PubChem	9577379
SureChEMBL	SCHEMBL105202

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, 23^rd March 2026

SULFORAPHANE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References