EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50917114

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50917114


InChI Key	JXFUTXLMVKIKSG-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(O)C(=C2)C(C)(C)C)CCCCCCCCCCCC)C3=CC=C(Cl)C=C3
InChI	InChI=1/C37H48Cl2N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-34(46-27-20-21-32(42)28(22-27)37(2,3)4)36(45)40-30-24-33(43)31(23-29(30)39)41-35(44)25-16-18-26(38)19-17-25/h16-24,34,42-43H,5-15H2,1-4H3,(H,40,45)(H,41,44)

InChI Key

JXFUTXLMVKIKSG-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(Cl)=C(C=C1O)NC(=O)C(OC2=CC=C(O)C(=C2)C(C)(C)C)CCCCCCCCCCCC)C3=CC=C(Cl)C=C3

InChI

InChI=1/C37H48Cl2N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-34(46-27-20-21-32(42)28(22-27)37(2,3)4)36(45)40-30-24-33(43)31(23-29(30)39)41-35(44)25-16-18-26(38)19-17-25/h16-24,34,42-43H,5-15H2,1-4H3,(H,40,45)(H,41,44)

Property Name	Value
Molecular Formula	C37H48Cl2N2O5
Molecular Weight	670.29
AlogP	11.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	111.38
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C37H48Cl2N2O5

Molecular Weight

670.29

AlogP

11.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

111.38

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	93919-53-0
NORMAN SUSDAT
PubChem	3022929

Resources

Reference

CAS NUMBER

93919-53-0

NORMAN SUSDAT

PubChem

3022929

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

N-[4-[[2-[3-(TERT-BUTYL)-4-HYDROXYPHENOXY]-1-OXOTETRADECYL]AMINO]-5-CHLORO-2-HYDROXYPHENYL]-4-CHLOROBENZAMIDE

Structure

Physicochemical Descriptors

Cross References