EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID20548353

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID20548353


InChI Key	KMRIWYPVRWEWRG-UHFFFAOYSA-N
Smiles	OC1=CC(=C(O)C=C1)P1(=O)OC2=CC=CC=C2C2=CC=CC=C12
InChI	InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H

InChI Key

KMRIWYPVRWEWRG-UHFFFAOYSA-N

Smiles

OC1=CC(=C(O)C=C1)P1(=O)OC2=CC=CC=C2C2=CC=CC=C12

InChI

InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H

Property Name	Value
Molecular Formula	C18H13O4P
Molecular Weight	324.06
AlogP	3.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	66.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H13O4P

Molecular Weight

324.06

AlogP

3.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

66.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	99208-50-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

99208-50-1

NORMAN SUSDAT

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

9,10-DIHYDRO-9-OXA-10-PHOSPHENANTHRENE-10-OXIDE

Structure

Physicochemical Descriptors

Cross References