EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	01MWS86W2N
EPA CompTox	DTXSID40958915

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

01MWS86W2N

EPA CompTox

DTXSID40958915


InChI Key	BBHVQBQNEHFBIO-UHFFFAOYSA-M
Smiles	[Na+].O=C([O-])C(=O)C1=CC=C(OC)C(OC)=C1
InChI	InChI=1/C10H10O5.Na/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1

InChI Key

BBHVQBQNEHFBIO-UHFFFAOYSA-M

Smiles

[Na+].O=C([O-])C(=O)C1=CC=C(OC)C(OC)=C1

InChI

InChI=1/C10H10O5.Na/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1

Property Name	Value
Molecular Formula	C10H10O5
Molecular Weight	232.03
AlogP	-3.36
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	75.66
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H10O5

Molecular Weight

232.03

AlogP

-3.36

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

75.66

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	37891-88-6
NORMAN SUSDAT
FDA SRS	01MWS86W2N
PubChem	145761

Resources

Reference

CAS NUMBER

37891-88-6

NORMAN SUSDAT

FDA SRS

01MWS86W2N

PubChem

145761

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

SODIUM 3,4-DIMETHOXYPHENYLGLYOXYLATE

Structure

Physicochemical Descriptors

Cross References