EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X8PRC43D9Q
EPA CompTox	DTXSID8049339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X8PRC43D9Q

EPA CompTox

DTXSID8049339


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


InChI Key	JKOTZBXSNOGCIF-UHFFFAOYSA-N
Smiles	C(CCCCCCCBr)CCCCCCC
InChI	InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3

InChI Key

JKOTZBXSNOGCIF-UHFFFAOYSA-N

Smiles

C(CCCCCCCBr)CCCCCCC

InChI

InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3

Property Name	Value
Molecular Formula	C15H31Br1
Molecular Weight	290.16
AlogP	6.47
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H31Br1

Molecular Weight

290.16

AlogP

6.47

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

13.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	629-72-1
NORMAN SUSDAT
FDA SRS	X8PRC43D9Q
PubChem	12394
ChemSpider	11888.0

Resources

Reference

CAS NUMBER

629-72-1

NORMAN SUSDAT

FDA SRS

X8PRC43D9Q

PubChem

12394

ChemSpider

11888.0


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-BROMOPENTADECANE

Structure

Physicochemical Descriptors

Cross References