EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Natural Toxins ; Human Metabolites
Molecule Category	Free-form
UNII	U1FU33YCG0
EPA CompTox	DTXSID7062875

Keyword(s):

Indoor Environment Substances ; Natural Toxins ; Human Metabolites

Molecule Category

Free-form

UNII

U1FU33YCG0

EPA CompTox

DTXSID7062875


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


InChI Key	KVVSCMOUFCNCGX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChI	InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

InChI Key

KVVSCMOUFCNCGX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCc1cc(O)cc(O)c1

InChI

InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

Property Name	Value
Molecular Formula	C21H36O2
Molecular Weight	320.27
AlogP	6.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H36O2

Molecular Weight

320.27

AlogP

6.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	3158-56-3
NORMAN SUSDAT
FDA SRS	U1FU33YCG0
PubChem	76617
ChemSpider	69081.0

Resources

Reference

CAS NUMBER

3158-56-3

NORMAN SUSDAT

FDA SRS

U1FU33YCG0

PubChem

76617

ChemSpider

69081.0


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).

1,3-BENZENEDIOL, 5-PENTADECYL-

Structure

Physicochemical Descriptors

Cross References