EcoDrugPlus


Keyword(s):	Industrial Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID9058654

Keyword(s):

Industrial Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID9058654


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


InChI Key	BKTRENAPTCBBFA-UHFFFAOYSA-N
Smiles	CC(C)(C1=CC(=C(O)C=C1)C1=CC=CC=C1)C1=CC(=C(O)C=C1)C1=CC=CC=C1
InChI	InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3

InChI Key

BKTRENAPTCBBFA-UHFFFAOYSA-N

Smiles

CC(C)(C1=CC(=C(O)C=C1)C1=CC=CC=C1)C1=CC(=C(O)C=C1)C1=CC=CC=C1

InChI

InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3

Property Name	Value
Molecular Formula	C27H24O2
Molecular Weight	380.18
AlogP	6.76
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	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H24O2

Molecular Weight

380.18

AlogP

6.76

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

4.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	24038-68-4
NORMAN SUSDAT
PubChem	13059052
ChemSpider	10633445.0

Resources

Reference

CAS NUMBER

24038-68-4

NORMAN SUSDAT

PubChem

13059052

ChemSpider

10633445.0


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).

BISOPP-A

Structure

Physicochemical Descriptors

Cross References