EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70945914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70945914


InChI Key	UCEIZKVAZFNYMB-JTQLQIEISA-N
Smiles	O=C(OCC1=CC=C(OC)C=C1)NC(C(=O)OC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl)CO
InChI	InChI=1/C18H14Cl5NO6/c1-28-9-4-2-8(3-5-9)7-29-18(27)24-10(6-25)17(26)30-16-14(22)12(20)11(19)13(21)15(16)23/h2-5,10,25H,6-7H2,1H3,(H,24,27)

InChI Key

UCEIZKVAZFNYMB-JTQLQIEISA-N

Smiles

O=C(OCC1=CC=C(OC)C=C1)NC(C(=O)OC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl)CO

InChI

InChI=1/C18H14Cl5NO6/c1-28-9-4-2-8(3-5-9)7-29-18(27)24-10(6-25)17(26)30-16-14(22)12(20)11(19)13(21)15(16)23/h2-5,10,25H,6-7H2,1H3,(H,24,27)

Property Name	Value
Molecular Formula	C18H14Cl5NO6
Molecular Weight	514.93
AlogP	5.36
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	97.58
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H14Cl5NO6

Molecular Weight

514.93

AlogP

5.36

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

97.58

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	23234-97-1
NORMAN SUSDAT
PubChem	21116660

Resources

Reference

CAS NUMBER

23234-97-1

NORMAN SUSDAT

PubChem

21116660

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-[[(4-METHOXYPHENYL)METHOXY]CARBONYL]-L-SERINATE

Structure

Physicochemical Descriptors

Cross References