EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID70880917

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID70880917


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


InChI Key	MVULGCSHGFLUBH-AJVCAZFQSA-N
Smiles	O=S(CC1[C@H](C2=CC=CC=C2)[C@H]1C3=CC=CC=C3)C4=CC=CC=C4
InChI	InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2

InChI Key

MVULGCSHGFLUBH-AJVCAZFQSA-N

Smiles

O=S(CC1[C@H](C2=CC=CC=C2)[C@H]1C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2

Property Name	Value
Molecular Formula	C22H20OS
Molecular Weight	332.12
AlogP	4.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H20OS

Molecular Weight

332.12

AlogP

4.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

17.07

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	131758-71-9
NORMAN SUSDAT
PubChem	562543
ChemSpider	489018.0

Resources

Reference

CAS NUMBER

131758-71-9

NORMAN SUSDAT

PubChem

562543

ChemSpider

489018.0


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).

(2,3-DIPHENYLCYCLOPROPYL)METHYL PHENYL SULFOXIDE, TRANS-

Structure

Physicochemical Descriptors

Cross References