EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8J93WY5KL
EPA CompTox	DTXSID8072904

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8J93WY5KL

EPA CompTox

DTXSID8072904


InChI Key	JBUSMVXKDCJQPS-UHFFFAOYSA-N
Smiles	COC(OC)C(CO)(CO)CC(CO)(CO)C(OC)OC
InChI	InChI=1S/C13H28O8/c1-18-10(19-2)12(6-14,7-15)5-13(8-16,9-17)11(20-3)21-4/h10-11,14-17H,5-9H2,1-4H3

InChI Key

JBUSMVXKDCJQPS-UHFFFAOYSA-N

Smiles

COC(OC)C(CO)(CO)CC(CO)(CO)C(OC)OC

InChI

InChI=1S/C13H28O8/c1-18-10(19-2)12(6-14,7-15)5-13(8-16,9-17)11(20-3)21-4/h10-11,14-17H,5-9H2,1-4H3

Property Name	Value
Molecular Formula	C13H28O8
Molecular Weight	312.18
AlogP	-1.44
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	117.84
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H28O8

Molecular Weight

312.18

AlogP

-1.44

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

117.84

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	84473-74-5
NORMAN SUSDAT
FDA SRS	Z8J93WY5KL
PubChem	163416
ChemSpider	143376.0

Resources

Reference

CAS NUMBER

84473-74-5

NORMAN SUSDAT

FDA SRS

Z8J93WY5KL

PubChem

163416

ChemSpider

143376.0

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-PENTANEDIOL, 2,4-BIS(DIMETHOXYMETHYL)-2,4-BIS(HYDROXYMETHYL)-

Structure

Physicochemical Descriptors

Cross References