EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BER6XSP3DG
EPA CompTox	DTXSID50219529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BER6XSP3DG

EPA CompTox

DTXSID50219529


InChI Key	ROTJZTYLACIJIG-UHFFFAOYSA-N
Smiles	OC(=O)CCC(CCC(=O)O)C(=O)O
InChI	InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

InChI Key

ROTJZTYLACIJIG-UHFFFAOYSA-N

Smiles

OC(=O)CCC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C8H12O6
Molecular Weight	204.06
AlogP	0.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	111.9
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H12O6

Molecular Weight

204.06

AlogP

0.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

111.9

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6940-58-5
NORMAN SUSDAT
FDA SRS	BER6XSP3DG
PubChem	96220
ChemSpider	86861.0

Resources

Reference

CAS NUMBER

6940-58-5

NORMAN SUSDAT

FDA SRS

BER6XSP3DG

PubChem

96220

ChemSpider

86861.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

PENTANE-1,3,5-TRICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References