EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80187520

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80187520


InChI Key	RLZCJKPEVBDVNT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCc1cccc(OCCOC(=O)Nc2ccc(NC3=NN(C(=O)C3)c3c(Cl)cc(Cl)cc3Cl)cc2)c1
InChI	InChI=1S/C39H49Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-29-17-15-18-33(25-29)49-23-24-50-39(48)44-32-21-19-31(20-22-32)43-36-28-37(47)46(45-36)38-34(41)26-30(40)27-35(38)42/h15,17-22,25-27H,2-14,16,23-24,28H2,1H3,(H,43,45)(H,44,48)

InChI Key

RLZCJKPEVBDVNT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCc1cccc(OCCOC(=O)Nc2ccc(NC3=NN(C(=O)C3)c3c(Cl)cc(Cl)cc3Cl)cc2)c1

InChI

InChI=1S/C39H49Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-29-17-15-18-33(25-29)49-23-24-50-39(48)44-32-21-19-31(20-22-32)43-36-28-37(47)46(45-36)38-34(41)26-30(40)27-35(38)42/h15,17-22,25-27H,2-14,16,23-24,28H2,1H3,(H,43,45)(H,44,48)

Property Name	Value
Molecular Formula	C39H49Cl3N4O4
Molecular Weight	742.28
AlogP	12.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	92.26
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C39H49Cl3N4O4

Molecular Weight

742.28

AlogP

12.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

92.26

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	33899-51-3
NORMAN SUSDAT
PubChem	118572
ChemSpider	105973.0

Resources

Reference

CAS NUMBER

33899-51-3

NORMAN SUSDAT

PubChem

118572

ChemSpider

105973.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(3-PENTADECYLPHENOXY)ETHYL (4-((4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL)AMINO)PHENYL)CARBAMATE

Structure

Physicochemical Descriptors

Cross References