EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID301014897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID301014897


InChI Key	NZZFKZMKJPWVDL-XBGNAKIGSA-N
Smiles	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)c5ccc(Cl)cc5Cl
InChI	InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1

InChI Key

NZZFKZMKJPWVDL-XBGNAKIGSA-N

Smiles

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)c5ccc(Cl)cc5Cl

InChI

InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1

Property Name	Value
Molecular Formula	C34H48Cl2O2
Molecular Weight	558.3
AlogP	10.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C34H48Cl2O2

Molecular Weight

558.3

AlogP

10.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	32832-01-2
NORMAN SUSDAT
PubChem	4229689
ChemSpider	3438645.0

Resources

Reference

CAS NUMBER

32832-01-2

NORMAN SUSDAT

PubChem

4229689

ChemSpider

3438645.0

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

CHOLEST-5-EN-3-OL (3BETA)-, 2,4-DICHLOROBENZOATE

Structure

Physicochemical Descriptors

Cross References