EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20913426

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20913426


InChI Key	ITLKERMFQPDNAG-UHFFFAOYSA-N
Smiles	OCC(NC(=O)C(Cl)Cl)C(OC(=O)CN1CCOCC1)c1ccc(cc1)[N+]([O-])=O
InChI	InChI=1S/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-23)15(11-1-3-12(4-2-11)22(26)27)29-14(24)9-21-5-7-28-8-6-21/h1-4,13,15-16,23H,5-10H2,(H,20,25)

InChI Key

ITLKERMFQPDNAG-UHFFFAOYSA-N

Smiles

OCC(NC(=O)C(Cl)Cl)C(OC(=O)CN1CCOCC1)c1ccc(cc1)[N+]([O-])=O

InChI

InChI=1S/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-23)15(11-1-3-12(4-2-11)22(26)27)29-14(24)9-21-5-7-28-8-6-21/h1-4,13,15-16,23H,5-10H2,(H,20,25)

Property Name	Value
Molecular Formula	C17H21Cl2N3O7
Molecular Weight	449.08
AlogP	1.63
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	134.73
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C17H21Cl2N3O7

Molecular Weight

449.08

AlogP

1.63

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

134.73

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	98145-68-7
NORMAN SUSDAT
PubChem	3062470
ChemSpider	2323171.0

Resources

Reference

CAS NUMBER

98145-68-7

NORMAN SUSDAT

PubChem

3062470

ChemSpider

2323171.0

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

2,2-DICHLORO-N-[3-HYDROXY-1-{[(MORPHOLIN-4-YL)ACETYL]OXY}-1-(4-NITROPHENYL)PROPAN-2-YL]ETHANIMIDIC ACID (CHLORAMPHENICOL 4-MORPHOLINEACETATE)

Structure

Physicochemical Descriptors

Cross References