EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60176694

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60176694


InChI Key	DTGRIEIJTWNZQF-UHFFFAOYSA-N
Smiles	OC(=O)C1C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI	InChI=1S/C12H12O12/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/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t1-,2-,3-,4+,5-,6+

InChI Key

DTGRIEIJTWNZQF-UHFFFAOYSA-N

Smiles

OC(=O)C1C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C12H12O12/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/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t1-,2-,3-,4+,5-,6+

Property Name	Value
Molecular Formula	C12H12O12
Molecular Weight	348.03
AlogP	-1.8
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

C12H12O12

Molecular Weight

348.03

AlogP

-1.8

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	2216-84-4
NORMAN SUSDAT
PubChem	102227
ChemSpider	17340165.0

Resources

Reference

CAS NUMBER

2216-84-4

NORMAN SUSDAT

PubChem

102227

ChemSpider

17340165.0

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...

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Last update: Monday, 3 November 2025

1,2,3,4,5,6-CYCLOHEXANEHEXACARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References