EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M81D2O8H7U
EPA CompTox	DTXSID10873207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M81D2O8H7U

EPA CompTox

DTXSID10873207


InChI Key	MOLPUWBMSBJXER-ISSLQHLCSA-N
Smiles	[H][C@]12C[C@@](O)(C(C)(C)C)C34[C@@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2
InChI	InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

InChI Key

MOLPUWBMSBJXER-ISSLQHLCSA-N

Smiles

[H][C@]12C[C@@](O)(C(C)(C)C)C34[C@@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2

InChI

InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1

Property Name	Value
Molecular Formula	C15H18O8
Molecular Weight	326.1
AlogP	-0.74
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Polar Surface Area	119.36
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H18O8

Molecular Weight

326.1

AlogP

-0.74

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Polar Surface Area

119.36

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	33570-04-6
NORMAN SUSDAT
FDA SRS	M81D2O8H7U
PubChem	12308750
ChemSpider	11947.0

Resources

Reference

CAS NUMBER

33570-04-6

NORMAN SUSDAT

FDA SRS

M81D2O8H7U

PubChem

12308750

ChemSpider

11947.0

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

BILOBALIDE

Structure

Physicochemical Descriptors

Cross References