EcoDrugPlus


Status
Molecule Category	Free-form
UNII	GRL65FEU3T
EPA CompTox	DTXSID10861785

Status

Molecule Category

Free-form

UNII

GRL65FEU3T

EPA CompTox

DTXSID10861785


InChI Key	JTNHOVZOOVVGHI-UHFFFAOYSA-N
Smiles	Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
InChI	InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

InChI Key

JTNHOVZOOVVGHI-UHFFFAOYSA-N

Smiles

Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O

InChI

InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)

Property Name	Value
Molecular Formula	C11H12O8P2
Molecular Weight	334.16
AlogP	2.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	133.52
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C11H12O8P2

Molecular Weight

334.16

AlogP

2.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

133.52

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84-98-0
ChEBI	134713
ChEMBL	CHEMBL1201348
DrugBank	DB14650
DrugCentral	5032
FDA SRS	GRL65FEU3T
Human Metabolome Database	HMDB0032721
SureChEMBL	SCHEMBL515181
ZINC	ZINC000001542933

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0032721

SureChEMBL

SCHEMBL515181

ZINC

ZINC000001542933

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

MENADIOL DIPHOSPHORIC ACID

Structure

Physicochemical Descriptors

Cross References