EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T4T25QN29L
EPA CompTox	DTXSID20883458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T4T25QN29L

EPA CompTox

DTXSID20883458


InChI Key	QWIZNVHXZXRPDR-WSCXOGSTSA-N
Smiles	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

InChI Key

QWIZNVHXZXRPDR-WSCXOGSTSA-N

Smiles

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI

InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1

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	8.0
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

8.0

Polar Surface Area

268.68

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	597-12-6
NORMAN SUSDAT
FDA SRS	T4T25QN29L
PubChem	92817
ChemSpider	83787.0

Resources

Reference

CAS NUMBER

597-12-6

NORMAN SUSDAT

FDA SRS

T4T25QN29L

PubChem

92817

ChemSpider

83787.0

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, 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

MELEZITOSE

Structure

Physicochemical Descriptors

Cross References