EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5SM77D9WWB
EPA CompTox	DTXSID50240994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5SM77D9WWB

EPA CompTox

DTXSID50240994


InChI Key	CXUNQKQBOXFIIE-UHFFFAOYSA-N
Smiles	Oc1ccc(Oc2c(c(Cl)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1
InChI	InChI=1S/C12H6ClN3O8/c13-10-8(14(18)19)5-9(15(20)21)12(11(10)16(22)23)24-7-3-1-6(17)2-4-7/h1-5,17H

InChI Key

CXUNQKQBOXFIIE-UHFFFAOYSA-N

Smiles

Oc1ccc(Oc2c(c(Cl)c(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1

InChI

InChI=1S/C12H6ClN3O8/c13-10-8(14(18)19)5-9(15(20)21)12(11(10)16(22)23)24-7-3-1-6(17)2-4-7/h1-5,17H

Property Name	Value
Molecular Formula	C12H6Cl1N3O8
Molecular Weight	354.98
AlogP	3.56
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	158.88
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H6Cl1N3O8

Molecular Weight

354.98

AlogP

3.56

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

158.88

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94200-70-1
NORMAN SUSDAT
FDA SRS	5SM77D9WWB
PubChem	3023960
ChemSpider	2290003.0

Resources

Reference

CAS NUMBER

94200-70-1

NORMAN SUSDAT

FDA SRS

5SM77D9WWB

PubChem

3023960

ChemSpider

2290003.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(3-CHLORO-2,4,6-TRINITROPHENOXY)PHENOL

Structure

Physicochemical Descriptors

Cross References