EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4T2KT8L2T
EPA CompTox	DTXSID90199073

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4T2KT8L2T

EPA CompTox

DTXSID90199073


InChI Key	CIVMSMDSVPVXSU-UHFFFAOYSA-N
Smiles	OC(=O)CCC1(CCC(=O)O)CCCC(CCC(=O)O)(CCC(=O)O)C1=O
InChI	InChI=1S/C18H26O9/c19-12(20)2-8-17(9-3-13(21)22)6-1-7-18(16(17)27,10-4-14(23)24)11-5-15(25)26/h1-11H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

InChI Key

CIVMSMDSVPVXSU-UHFFFAOYSA-N

Smiles

OC(=O)CCC1(CCC(=O)O)CCCC(CCC(=O)O)(CCC(=O)O)C1=O

InChI

InChI=1S/C18H26O9/c19-12(20)2-8-17(9-3-13(21)22)6-1-7-18(16(17)27,10-4-14(23)24)11-5-15(25)26/h1-11H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

Property Name	Value
Molecular Formula	C18H26O9
Molecular Weight	386.16
AlogP	2.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	166.27
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H26O9

Molecular Weight

386.16

AlogP

2.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

166.27

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	5107-67-5
NORMAN SUSDAT
FDA SRS	M4T2KT8L2T
PubChem	78784
ChemSpider	71121.0

Resources

Reference

CAS NUMBER

5107-67-5

NORMAN SUSDAT

FDA SRS

M4T2KT8L2T

PubChem

78784

ChemSpider

71121.0

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

2-OXOCYCLOHEXANE-1,1,3,3-TETRAPROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References