EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9068031

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9068031


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


InChI Key	VXMUUMWPUFLERR-UHFFFAOYSA-N
Smiles	CC(C)(N)CO.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O
InChI	InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4(2,5)3-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3,5H2,1-2H3

InChI Key

VXMUUMWPUFLERR-UHFFFAOYSA-N

Smiles

CC(C)(N)CO.CCCCCCCCCCCCC1=C(C=CC=C1)S(O)(=O)=O

InChI

InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-4(2,5)3-6/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6H,3,5H2,1-2H3

Property Name	Value
Molecular Formula	C22H41NO4S
Molecular Weight	415.28
AlogP	5.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	100.62
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H41NO4S

Molecular Weight

415.28

AlogP

5.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

100.62

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	37475-84-6
NORMAN SUSDAT
PubChem	162261

Resources

Reference

CAS NUMBER

37475-84-6

NORMAN SUSDAT

PubChem

162261


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).

BENZENESULFONIC ACID, DODECYL-, COMPD. WITH 2-AMINO-2-METHYL-1-PROPANOL (1:1)

Structure

Physicochemical Descriptors

Cross References