EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10917478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10917478


InChI Key	BYMMCVVSJVRBBG-UHFFFAOYSA-N
Smiles	O=C(NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-])C(Cl)=C(Cl)Cl
InChI	InChI=1/C12H11Cl3N2O5/c13-9(11(14)15)12(20)16-8(5-18)10(19)6-1-3-7(4-2-6)17(21)22/h1-4,8,10,18-19H,5H2,(H,16,20)

InChI Key

BYMMCVVSJVRBBG-UHFFFAOYSA-N

Smiles

O=C(NC(CO)C(O)C1=CC=C(C=C1)[N+](=O)[O-])C(Cl)=C(Cl)Cl

InChI

InChI=1/C12H11Cl3N2O5/c13-9(11(14)15)12(20)16-8(5-18)10(19)6-1-3-7(4-2-6)17(21)22/h1-4,8,10,18-19H,5H2,(H,16,20)

Property Name	Value
Molecular Formula	C12H12Cl3N2O5
Molecular Weight	367.97
AlogP	2.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	116.19
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H12Cl3N2O5

Molecular Weight

367.97

AlogP

2.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

116.19

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	93856-95-2
NORMAN SUSDAT
PubChem	3022662

Resources

Reference

CAS NUMBER

93856-95-2

NORMAN SUSDAT

PubChem

3022662

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

2,3,3-TRICHLORO-N-[2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NITROPHENYL)ETHYL]ACRYLAMIDE

Structure

Physicochemical Descriptors

Cross References