EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I0E16819I3
EPA CompTox	DTXSID101024416

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I0E16819I3

EPA CompTox

DTXSID101024416


InChI Key	VRFVGZRKFFTPCG-KYHPDETOSA-N
Smiles	CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)C2=CC[C@@H]4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O
InChI	InChI=1S/C34H52O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h9,21-23,25H,8,10-20H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23+,25+,30-,31+,32+,33-,34-/m1/s1

InChI Key

VRFVGZRKFFTPCG-KYHPDETOSA-N

Smiles

CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)C2=CC[C@@H]4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O

InChI

InChI=1S/C34H52O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h9,21-23,25H,8,10-20H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23+,25+,30-,31+,32+,33-,34-/m1/s1

Property Name	Value
Molecular Formula	C34H52O6
Molecular Weight	556.38
AlogP	7.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	100.9
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C34H52O6

Molecular Weight

556.38

AlogP

7.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

100.9

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	68635-50-7
NORMAN SUSDAT
FDA SRS	I0E16819I3

Resources

Reference

CAS NUMBER

68635-50-7

NORMAN SUSDAT

FDA SRS

I0E16819I3

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

DELOXOLONE

Structure

Physicochemical Descriptors

Cross References