EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B69U29O7J9
EPA CompTox	DTXSID80144173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B69U29O7J9

EPA CompTox

DTXSID80144173


InChI Key	ATFNYUIQOXEFIY-ZDEJTYRXSA-N
Smiles	CC1OC(CC(OC=O)C1OC=O)OC1C(C)OC(CC1OC=O)OC1C(C)OC(CC1OC=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC=O)C2=CC(=O)OC2)C1
InChI	InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25+,26-,28+,29+,30-,31+,32+,33+,34-,35+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-/m1/s1

InChI Key

ATFNYUIQOXEFIY-ZDEJTYRXSA-N

Smiles

CC1OC(CC(OC=O)C1OC=O)OC1C(C)OC(CC1OC=O)OC1C(C)OC(CC1OC=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC=O)C2=CC(=O)OC2)C1

InChI

InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25+,26-,28+,29+,30-,31+,32+,33+,34-,35+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-/m1/s1

Property Name	Value
Molecular Formula	C46H64O19
Molecular Weight	920.4
AlogP	3.12
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	233.41
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C46H64O19

Molecular Weight

920.4

AlogP

3.12

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

233.41

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	10176-39-3
NORMAN SUSDAT
FDA SRS	B69U29O7J9
PubChem	71300371
ChemSpider	16736524.0

Resources

Reference

CAS NUMBER

10176-39-3

NORMAN SUSDAT

FDA SRS

B69U29O7J9

PubChem

71300371

ChemSpider

16736524.0

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

GITOFORMATE

Structure

Physicochemical Descriptors

Cross References