EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3068540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3068540


InChI Key	PSGMBHLSJFAHLW-UHFFFAOYSA-N
Smiles	CCCCCCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CCCCCCCC)c2c1cccc2
InChI	InChI=1S/C42H48Cl4N2O2/c1-5-7-9-11-13-19-25-47-27(3)34(29-21-15-17-23-31(29)47)42(36-33(41(49)50-42)37(43)39(45)40(46)38(36)44)35-28(4)48(26-20-14-12-10-8-6-2)32-24-18-16-22-30(32)35/h15-18,21-24H,5-14,19-20,25-26H2,1-4H3

InChI Key

PSGMBHLSJFAHLW-UHFFFAOYSA-N

Smiles

CCCCCCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl)c1c(C)n(CCCCCCCC)c2c1cccc2

InChI

InChI=1S/C42H48Cl4N2O2/c1-5-7-9-11-13-19-25-47-27(3)34(29-21-15-17-23-31(29)47)42(36-33(41(49)50-42)37(43)39(45)40(46)38(36)44)35-28(4)48(26-20-14-12-10-8-6-2)32-24-18-16-22-30(32)35/h15-18,21-24H,5-14,19-20,25-26H2,1-4H3

Property Name	Value
Molecular Formula	C42H48Cl4N2O2
Molecular Weight	752.25
AlogP	14.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	36.16
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C42H48Cl4N2O2

Molecular Weight

752.25

AlogP

14.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

36.16

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	50293-19-1
NORMAN SUSDAT
PubChem	170824
ChemSpider	149349.0

Resources

Reference

CAS NUMBER

50293-19-1

NORMAN SUSDAT

PubChem

170824

ChemSpider

149349.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1(3H)-ISOBENZOFURANONE, 4,5,6,7-TETRACHLORO-3,3-BIS(2-METHYL-1-OCTYL-1H-INDOL-3-YL)-

Structure

Physicochemical Descriptors

Cross References