EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TPB4DY2NWT
EPA CompTox	DTXSID801252143

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TPB4DY2NWT

EPA CompTox

DTXSID801252143


InChI Key	LDMRCLZHBLHHFW-UHFFFAOYSA-N
Smiles	OC=C(CC(O)=O)/C=C/C(=O)C(O)=O
InChI	InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)

InChI Key

LDMRCLZHBLHHFW-UHFFFAOYSA-N

Smiles

OC=C(CC(O)=O)/C=C/C(=O)C(O)=O

InChI

InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C8H8O6
Molecular Weight	200.03
AlogP	-0.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	108.74
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8O6

Molecular Weight

200.03

AlogP

-0.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

108.74

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2461-62-3
NORMAN SUSDAT
FDA SRS	TPB4DY2NWT

Resources

Reference

CAS NUMBER

2461-62-3

NORMAN SUSDAT

FDA SRS

TPB4DY2NWT

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

2-HYDROXY-5-CARBOXYMETHYLMUCONATE SEMIALDEHYDE

Structure

Physicochemical Descriptors

Cross References