EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8E21R0Z4M5
EPA CompTox	DTXSID00895059

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8E21R0Z4M5

EPA CompTox

DTXSID00895059


InChI Key	QNXUUBBKHBYRFW-QWAPGEGQSA-N
Smiles	O=CC1=C2C=C(OCCCl)CCC2(C)C3(F)C(O)CC4(C)C(CC5OC(OC54C(=O)COC(=O)C)(C)C)C3C1
InChI	InChI=1/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3

InChI Key

QNXUUBBKHBYRFW-QWAPGEGQSA-N

Smiles

O=CC1=C2C=C(OCCCl)CCC2(C)C3(F)C(O)CC4(C)C(CC5OC(OC54C(=O)COC(=O)C)(C)C)C3C1

InChI

InChI=1/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3

Property Name	Value
Molecular Formula	C29H38ClFO8
Molecular Weight	568.22
AlogP	3.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	108.36
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H38ClFO8

Molecular Weight

568.22

AlogP

3.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

108.36

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	2825-60-7
NORMAN SUSDAT
FDA SRS	8E21R0Z4M5
PubChem	289085

Resources

Reference

CAS NUMBER

2825-60-7

NORMAN SUSDAT

FDA SRS

8E21R0Z4M5

PubChem

289085

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

FORMOCORTAL

Structure

Physicochemical Descriptors

Cross References