EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QR98QIO1QL
EPA CompTox	DTXSID6062709

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QR98QIO1QL

EPA CompTox

DTXSID6062709


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


InChI Key	ORTRWBYBJVGVQC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCS
InChI	InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChI Key

ORTRWBYBJVGVQC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCS

InChI

InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

Property Name	Value
Molecular Formula	C16H34S1
Molecular Weight	258.24
AlogP	6.4
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H34S1

Molecular Weight

258.24

AlogP

6.4

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2917-26-2
NORMAN SUSDAT
FDA SRS	QR98QIO1QL
PubChem	18015
ChemSpider	17019.0

Resources

Reference

CAS NUMBER

2917-26-2

NORMAN SUSDAT

FDA SRS

QR98QIO1QL

PubChem

18015

ChemSpider

17019.0


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).

1-HEXADECANETHIOL

Structure

Physicochemical Descriptors

Cross References