EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M51422LRAM
EPA CompTox	DTXSID40957923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M51422LRAM

EPA CompTox

DTXSID40957923


InChI Key	FWTZRWTUPSQZOG-UHFFFAOYSA-N
Smiles	OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
InChI	InChI=1/C18H38O13/c19-1-13(21)3-27-5-15(23)7-29-9-17(25)11-31-12-18(26)10-30-8-16(24)6-28-4-14(22)2-20/h13-26H,1-12H2

InChI Key

FWTZRWTUPSQZOG-UHFFFAOYSA-N

Smiles

OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO

InChI

InChI=1/C18H38O13/c19-1-13(21)3-27-5-15(23)7-29-9-17(25)11-31-12-18(26)10-30-8-16(24)6-28-4-14(22)2-20/h13-26H,1-12H2

Property Name	Value
Molecular Formula	C18H38O13
Molecular Weight	462.23
AlogP	-4.78
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	22.0
Polar Surface Area	207.99
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H38O13

Molecular Weight

462.23

AlogP

-4.78

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

22.0

Polar Surface Area

207.99

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	36675-34-0
NORMAN SUSDAT
FDA SRS	M51422LRAM
PubChem	9825599

Resources

Reference

CAS NUMBER

36675-34-0

NORMAN SUSDAT

FDA SRS

M51422LRAM

PubChem

9825599

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

HEXAGLYCEROL

Structure

Physicochemical Descriptors

Cross References