EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80107228

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80107228


InChI Key	LAUIXFSZFKWUCT-UHFFFAOYSA-N
Smiles	OP(O)(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OP(O)(=O)O)cc2
InChI	InChI=1S/C15H18O8P2/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21/h3-10H,1-2H3,(H2,16,17,18)(H2,19,20,21)

InChI Key

LAUIXFSZFKWUCT-UHFFFAOYSA-N

Smiles

OP(O)(=O)Oc1ccc(cc1)C(C)(C)c2ccc(OP(O)(=O)O)cc2

InChI

InChI=1S/C15H18O8P2/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21/h3-10H,1-2H3,(H2,16,17,18)(H2,19,20,21)

Property Name	Value
Molecular Formula	C15H18O8P2
Molecular Weight	388.05
AlogP	2.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	133.52
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H18O8P2

Molecular Weight

388.05

AlogP

2.96

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

133.52

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	181028-79-5
NORMAN SUSDAT
PubChem	11069135
ChemSpider	9244287.0

Resources

Reference

CAS NUMBER

181028-79-5

NORMAN SUSDAT

PubChem

11069135

ChemSpider

9244287.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHORIC TRICHLORIDE, REACTION PRODUCTS WITH BISPHENOL A AND PHENOL

Structure

Physicochemical Descriptors

Cross References