EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G87210HO7A
EPA CompTox	DTXSID801024629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G87210HO7A

EPA CompTox

DTXSID801024629


InChI Key	YHKWQBFYBUXNDL-KSKHBUKASA-N
Smiles	CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@H]1C(=O)COC(=O)OC(C5CCCCC5)C6CCCCC6
InChI	InChI=1S/C36H50Cl2O5/c1-22-18-28-27-15-14-25-19-26(39)16-17-35(25,3)36(27,38)30(37)20-34(28,2)31(22)29(40)21-42-33(41)43-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h16-17,19,22-24,27-28,30-32H,4-15,18,20-21H2,1-3H3/t22?,27-,28-,30-,31+,34-,35-,36-/m0/s1

InChI Key

YHKWQBFYBUXNDL-KSKHBUKASA-N

Smiles

CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@H]1C(=O)COC(=O)OC(C5CCCCC5)C6CCCCC6

InChI

InChI=1S/C36H50Cl2O5/c1-22-18-28-27-15-14-25-19-26(39)16-17-35(25,3)36(27,38)30(37)20-34(28,2)31(22)29(40)21-42-33(41)43-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h16-17,19,22-24,27-28,30-32H,4-15,18,20-21H2,1-3H3/t22?,27-,28-,30-,31+,34-,35-,36-/m0/s1

Property Name	Value
Molecular Formula	C36H50Cl2O5
Molecular Weight	632.3
AlogP	8.99
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	69.67
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C36H50Cl2O5

Molecular Weight

632.3

AlogP

8.99

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

69.67

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	78467-68-2
NORMAN SUSDAT
FDA SRS	G87210HO7A

Resources

Reference

CAS NUMBER

78467-68-2

NORMAN SUSDAT

FDA SRS

G87210HO7A

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

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Structure

Physicochemical Descriptors

Cross References