EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L3L3XYP7MP
EPA CompTox	DTXSID701317190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L3L3XYP7MP

EPA CompTox

DTXSID701317190


InChI Key	FBJQEBRMDXPWNX-UHFFFAOYSA-N
Smiles	OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
InChI	InChI=1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2

InChI Key

FBJQEBRMDXPWNX-UHFFFAOYSA-N

Smiles

OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

InChI

InChI=1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2

Property Name	Value
Molecular Formula	C18H32O16
Molecular Weight	504.17
AlogP	-7.57
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	7.0
Polar Surface Area	268.68
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C18H32O16

Molecular Weight

504.17

AlogP

-7.57

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

7.0

Polar Surface Area

268.68

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	3371-50-4
NORMAN SUSDAT
FDA SRS	L3L3XYP7MP
PubChem	4632877

Resources

Reference

CAS NUMBER

3371-50-4

NORMAN SUSDAT

FDA SRS

L3L3XYP7MP

PubChem

4632877

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

ISOMALTOTRIOSE

Structure

Physicochemical Descriptors

Cross References