EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form


InChI Key	RVBLXUAPXWEIPM-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI	InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3

InChI Key

RVBLXUAPXWEIPM-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3

Property Name	Value
Molecular Formula	C23H28O4
Molecular Weight	368.2
AlogP	5.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H28O4

Molecular Weight

368.2

AlogP

5.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	18750-05-5
NORMAN SUSDAT
PubChem	205831
ChemSpider	178340.0

Resources

Reference

CAS NUMBER

18750-05-5

NORMAN SUSDAT

PubChem

205831

ChemSpider

178340.0


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).

BENZYL 2-ETHYLHEXYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References