EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40239630

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40239630


InChI Key	IUXMHTHXRKRLTE-UHFFFAOYSA-I
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1C(C2=CC=C(OP(=O)([O-])[O-])C=C2)C3=CC=C(OP(=O)([O-])[O-])C=C3
InChI	InChI=1/C20H18O10P2.5Na/c21-20(22)18-4-2-1-3-17(18)19(13-5-9-15(10-6-13)29-31(23,24)25)14-7-11-16(12-8-14)30-32(26,27)28;;;;;/h1-12,19H,(H,21,22)(H2,23,24,25)(H2,26,27,28);;;;;/q;5*+1/p-5

InChI Key

IUXMHTHXRKRLTE-UHFFFAOYSA-I

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C=1C=CC=CC1C(C2=CC=C(OP(=O)([O-])[O-])C=C2)C3=CC=C(OP(=O)([O-])[O-])C=C3

InChI

InChI=1/C20H18O10P2.5Na/c21-20(22)18-4-2-1-3-17(18)19(13-5-9-15(10-6-13)29-31(23,24)25)14-7-11-16(12-8-14)30-32(26,27)28;;;;;/h1-12,19H,(H,21,22)(H2,23,24,25)(H2,26,27,28);;;;;/q;5*+1/p-5

Property Name	Value
Molecular Formula	C20H18O10P2
Molecular Weight	589.95
AlogP	-15.33
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	8.0
Polar Surface Area	184.97
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C20H18O10P2

Molecular Weight

589.95

AlogP

-15.33

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

8.0

Polar Surface Area

184.97

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	93778-24-6
NORMAN SUSDAT
PubChem	11971123

Resources

Reference

CAS NUMBER

93778-24-6

NORMAN SUSDAT

PubChem

11971123

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...

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Last update: Monday, 3 November 2025

PENTASODIUM 2-[BIS[4-(PHOSPHONATOOXY)PHENYL]METHYL]BENZOATE

Structure

Physicochemical Descriptors

Cross References