EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	4KE1SHW73I
EPA CompTox	DTXSID6051306

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

4KE1SHW73I

EPA CompTox

DTXSID6051306


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


InChI Key	DNCLEPRFPJLBTQ-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1C1CCCCC1)C1(CCCCC1)C1=CC(C2CCCCC2)=C(O)C=C1
InChI	InChI=1S/C30H40O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23/h14-17,20-23,31-32H,1-13,18-19H2

InChI Key

DNCLEPRFPJLBTQ-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1C1CCCCC1)C1(CCCCC1)C1=CC(C2CCCCC2)=C(O)C=C1

InChI

InChI=1S/C30H40O2/c31-28-16-14-24(20-26(28)22-10-4-1-5-11-22)30(18-8-3-9-19-30)25-15-17-29(32)27(21-25)23-12-6-2-7-13-23/h14-17,20-23,31-32H,1-13,18-19H2

Property Name	Value
Molecular Formula	C30H40O2
Molecular Weight	432.3
AlogP	8.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.46
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H40O2

Molecular Weight

432.3

AlogP

8.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.46

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	4221-68-5
NORMAN SUSDAT
FDA SRS	4KE1SHW73I
PubChem	21943953

Resources

Reference

CAS NUMBER

4221-68-5

NORMAN SUSDAT

FDA SRS

4KE1SHW73I

PubChem

21943953


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).

1,1-BIS(3-CYCLOHEXYL-4-HYDROXYPHENYL)CYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References