EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70204139

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70204139


InChI Key	BFSGPTSTLLURBH-HNNXBMFYSA-N
Smiles	Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChI	InChI=1S/C23H16Cl5NO5/c24-16-17(25)19(27)21(20(28)18(16)26)34-22(31)15(10-12-6-8-14(30)9-7-12)29-23(32)33-11-13-4-2-1-3-5-13/h1-9,15,30H,10-11H2,(H,29,32)/t15-/m0/s1

InChI Key

BFSGPTSTLLURBH-HNNXBMFYSA-N

Smiles

Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1

InChI

InChI=1S/C23H16Cl5NO5/c24-16-17(25)19(27)21(20(28)18(16)26)34-22(31)15(10-12-6-8-14(30)9-7-12)29-23(32)33-11-13-4-2-1-3-5-13/h1-9,15,30H,10-11H2,(H,29,32)/t15-/m0/s1

Property Name	Value
Molecular Formula	C23H16Cl5N1O5
Molecular Weight	560.95
AlogP	7.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	88.35
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H16Cl5N1O5

Molecular Weight

560.95

AlogP

7.31

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

88.35

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	55593-07-2
NORMAN SUSDAT
PubChem	6453211
ChemSpider	4955600.0

Resources

Reference

CAS NUMBER

55593-07-2

NORMAN SUSDAT

PubChem

6453211

ChemSpider

4955600.0

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

PENTACHLOROPHENYL N-((BENZYLOXY)CARBONYL)-L-TYROSINATE

Structure

Physicochemical Descriptors

Cross References