EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00159906

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00159906


InChI Key	GUYCMAYBPDXYPY-JTQLQIEISA-N
Smiles	NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C19H15Cl5N2O5/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(28)10(6-7-11(25)27)26-19(29)30-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,25,27)(H,26,29)/t10-/m0/s1

InChI Key

GUYCMAYBPDXYPY-JTQLQIEISA-N

Smiles

NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C19H15Cl5N2O5/c20-12-13(21)15(23)17(16(24)14(12)22)31-18(28)10(6-7-11(25)27)26-19(29)30-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,25,27)(H,26,29)/t10-/m0/s1

Property Name	Value
Molecular Formula	C19H15Cl5N2O5
Molecular Weight	525.94
AlogP	6.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	112.2
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H15Cl5N2O5

Molecular Weight

525.94

AlogP

6.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

112.2

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	13673-51-3
NORMAN SUSDAT
PubChem	117402
ChemSpider	14788081.0

Resources

Reference

CAS NUMBER

13673-51-3

NORMAN SUSDAT

PubChem

117402

ChemSpider

14788081.0

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

N2-BENZYL PENTACHLOROPHENYL N2-CARBOXY-L-(2-AMINOGLUTARAMATE)

Structure

Physicochemical Descriptors

Cross References