EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	ATURTZGYZKPCBN-UHFFFAOYSA-N
Smiles	CC(CS(=O)(=O)O)NC1CCCCC1
InChI	InChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13)

InChI Key

ATURTZGYZKPCBN-UHFFFAOYSA-N

Smiles

CC(CS(=O)(=O)O)NC1CCCCC1

InChI

InChI=1S/C9H19NO3S/c1-8(7-14(11,12)13)10-9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,11,12,13)

Property Name	Value
Molecular Formula	C9H19NO3S
Molecular Weight	221.11
AlogP	1.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	66.4
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H19NO3S

Molecular Weight

221.11

AlogP

1.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

66.4

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	90727-27-8
NORMAN SUSDAT
PubChem	19790457

Resources

Reference

CAS NUMBER

90727-27-8

NORMAN SUSDAT

PubChem

19790457


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-(CYCLOHEXYLAMMONIO)PROPANE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References