EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60159907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60159907


InChI Key	PPNLLOVLDBYAFE-BTDLBPIBSA-N
Smiles	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17-/m0/s1

InChI Key

PPNLLOVLDBYAFE-BTDLBPIBSA-N

Smiles

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

InChI

InChI=1S/C20H18Cl5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17-/m0/s1

Property Name	Value
Molecular Formula	C20H18Cl5N1O4
Molecular Weight	510.97
AlogP	7.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	68.12
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H18Cl5N1O4

Molecular Weight

510.97

AlogP

7.4

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

68.12

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	13673-53-5
NORMAN SUSDAT
PubChem	114665
ChemSpider	21160164.0

Resources

Reference

CAS NUMBER

13673-53-5

NORMAN SUSDAT

PubChem

114665

ChemSpider

21160164.0

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

PERCHLOROPHENYL N-(BENZYLOXYCARBONYL)-L-ISOLEUCINATE

Structure

Physicochemical Descriptors

Cross References