EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240171

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240171


InChI Key	AJXQSAYQHHODGY-UHFFFAOYSA-N
Smiles	OCC(CO)(COCC(CO)(COCC(CO)(CO)CC)CC)CC
InChI	InChI=1/C18H38O7/c1-4-16(7-19,8-20)12-24-14-18(6-3,11-23)15-25-13-17(5-2,9-21)10-22/h19-23H,4-15H2,1-3H3

InChI Key

AJXQSAYQHHODGY-UHFFFAOYSA-N

Smiles

OCC(CO)(COCC(CO)(COCC(CO)(CO)CC)CC)CC

InChI

InChI=1/C18H38O7/c1-4-16(7-19,8-20)12-24-14-18(6-3,11-23)15-25-13-17(5-2,9-21)10-22/h19-23H,4-15H2,1-3H3

Property Name	Value
Molecular Formula	C18H38O7
Molecular Weight	366.26
AlogP	0.17
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	16.0
Polar Surface Area	119.61
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H38O7

Molecular Weight

366.26

AlogP

0.17

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

16.0

Polar Surface Area

119.61

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	93983-17-6
NORMAN SUSDAT
PubChem	44152468

Resources

Reference

CAS NUMBER

93983-17-6

NORMAN SUSDAT

PubChem

44152468

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

2,2'-[[2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL]BIS(OXYMETHYLENE)]BIS[2-ETHYLPROPANE-1,3-DIOL]

Structure

Physicochemical Descriptors

Cross References