EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P80QSP14DM
EPA CompTox	DTXSID50199650

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P80QSP14DM

EPA CompTox

DTXSID50199650


InChI Key	YDSWCNNOKPMOTP-UHFFFAOYSA-N
Smiles	OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChI	InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChI Key

YDSWCNNOKPMOTP-UHFFFAOYSA-N

Smiles

OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O

InChI

InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C12H6O12
Molecular Weight	341.99
AlogP	-0.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	223.8
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H6O12

Molecular Weight

341.99

AlogP

-0.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

223.8

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	517-60-2
NORMAN SUSDAT
FDA SRS	P80QSP14DM
PubChem	2334
ChemSpider	2244.0

Resources

Reference

CAS NUMBER

517-60-2

NORMAN SUSDAT

FDA SRS

P80QSP14DM

PubChem

2334

ChemSpider

2244.0

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, 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, 3 November 2025

MELLITIC ACID

Structure

Physicochemical Descriptors

Cross References