EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	3SP3K6Z2GU
EPA CompTox	DTXSID8061892

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

3SP3K6Z2GU

EPA CompTox

DTXSID8061892


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


InChI Key	ZZXILYOBAFPJNS-UHFFFAOYSA-N
Smiles	CCCCCCCCc1c(O)ccc(O)c1
InChI	InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3

InChI Key

ZZXILYOBAFPJNS-UHFFFAOYSA-N

Smiles

CCCCCCCCc1c(O)ccc(O)c1

InChI

InChI=1S/C14H22O2/c1-2-3-4-5-6-7-8-12-11-13(15)9-10-14(12)16/h9-11,15-16H,2-8H2,1H3

Property Name	Value
Molecular Formula	C14H22O2
Molecular Weight	222.16
AlogP	4.0
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H22O2

Molecular Weight

222.16

AlogP

4.0

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1706-69-0
NORMAN SUSDAT
FDA SRS	3SP3K6Z2GU
PubChem	74352
ChemSpider	62949.0

Resources

Reference

CAS NUMBER

1706-69-0

NORMAN SUSDAT

FDA SRS

3SP3K6Z2GU

PubChem

74352

ChemSpider

62949.0


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).

1,4-BENZENEDIOL, 2-OCTYL-

Structure

Physicochemical Descriptors

Cross References