EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SAU84393J6
EPA CompTox	DTXSID5070997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SAU84393J6

EPA CompTox

DTXSID5070997


InChI Key	UTCXESIWEYTBMM-UHFFFAOYSA-N
Smiles	OC(=O)C(CCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O
InChI	InChI=1S/C16H26O8/c17-13(18)11(14(19)20)9-7-5-3-1-2-4-6-8-10-12(15(21)22)16(23)24/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChI Key

UTCXESIWEYTBMM-UHFFFAOYSA-N

Smiles

OC(=O)C(CCCCCCCCCCC(C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C16H26O8/c17-13(18)11(14(19)20)9-7-5-3-1-2-4-6-8-10-12(15(21)22)16(23)24/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C16H26O8
Molecular Weight	346.16
AlogP	2.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	149.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H26O8

Molecular Weight

346.16

AlogP

2.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

149.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68025-28-5
NORMAN SUSDAT
FDA SRS	SAU84393J6
PubChem	106392
ChemSpider	95793.0

Resources

Reference

CAS NUMBER

68025-28-5

NORMAN SUSDAT

FDA SRS

SAU84393J6

PubChem

106392

ChemSpider

95793.0

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

1,1,12,12-DODECANETETRACARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References