EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O8718334XJ
EPA CompTox	DTXSID3041667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O8718334XJ

EPA CompTox

DTXSID3041667


InChI Key	RNKMOGIPOMVCHO-UHFFFAOYSA-N
Smiles	OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C1OC(=O)c4cc(O)c(O)c(O)c4
InChI	InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

InChI Key

RNKMOGIPOMVCHO-UHFFFAOYSA-N

Smiles

OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(O)C1OC(=O)c4cc(O)c(O)c(O)c4

InChI

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2

Property Name	Value
Molecular Formula	C27H24O18
Molecular Weight	636.1
AlogP	-0.28
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	7.0
Polar Surface Area	310.66
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C27H24O18

Molecular Weight

636.1

AlogP

-0.28

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

7.0

Polar Surface Area

310.66

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	18483-17-5
NORMAN SUSDAT
FDA SRS	O8718334XJ

Resources

Reference

CAS NUMBER

18483-17-5

NORMAN SUSDAT

FDA SRS

O8718334XJ

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

BETA-D-GLUCOPYRANOSE, 1,3,6-TRIS(3,4,5-TRIHYDROXYBENZOATE)

Structure

Physicochemical Descriptors

Cross References