EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7BLY4MK2AN
EPA CompTox	DTXSID0075285

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7BLY4MK2AN

EPA CompTox

DTXSID0075285


InChI Key	YYGJRRYSYLLCQH-UHFFFAOYSA-N
Smiles	Cc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3

InChI Key

YYGJRRYSYLLCQH-UHFFFAOYSA-N

Smiles

Cc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3

Property Name	Value
Molecular Formula	C7H5N3O7
Molecular Weight	243.01
AlogP	1.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	149.65
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C7H5N3O7

Molecular Weight

243.01

AlogP

1.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

149.65

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	602-99-3
NORMAN SUSDAT
FDA SRS	7BLY4MK2AN
PubChem	11772
ChemSpider	11279.0

Resources

Reference

CAS NUMBER

602-99-3

NORMAN SUSDAT

FDA SRS

7BLY4MK2AN

PubChem

11772

ChemSpider

11279.0

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

PHENOL, 3-METHYL-2,4,6-TRINITRO-

Structure

Physicochemical Descriptors

Cross References