EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M909366EQN
EPA CompTox	DTXSID60233094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M909366EQN

EPA CompTox

DTXSID60233094


InChI Key	JYQHEXIAVMIWFQ-UHFFFAOYSA-N
Smiles	OCC(CO)(CO)C(=O)C(CO)(CO)CO
InChI	InChI=1S/C9H18O7/c10-1-8(2-11,3-12)7(16)9(4-13,5-14)6-15/h10-15H,1-6H2

InChI Key

JYQHEXIAVMIWFQ-UHFFFAOYSA-N

Smiles

OCC(CO)(CO)C(=O)C(CO)(CO)CO

InChI

InChI=1S/C9H18O7/c10-1-8(2-11,3-12)7(16)9(4-13,5-14)6-15/h10-15H,1-6H2

Property Name	Value
Molecular Formula	C9H18O7
Molecular Weight	238.11
AlogP	-3.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	138.45
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H18O7

Molecular Weight

238.11

AlogP

-3.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

138.45

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	84176-67-0
NORMAN SUSDAT
FDA SRS	M909366EQN
PubChem	3019740
ChemSpider	2286833.0

Resources

Reference

CAS NUMBER

84176-67-0

NORMAN SUSDAT

FDA SRS

M909366EQN

PubChem

3019740

ChemSpider

2286833.0

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

1,5-DIHYDROXY-2,2,4,4-TETRAKIS(HYDROXYMETHYL)PENTAN-3-ONE

Structure

Physicochemical Descriptors

Cross References