EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EBP4X88WUL
EPA CompTox	DTXSID0071621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EBP4X88WUL

EPA CompTox

DTXSID0071621


InChI Key	SNIKDGGXGSYRMO-UHFFFAOYSA-N
Smiles	Cc1cc(OP(=O)(Oc2ccc(c(C)c2)[N+](=O)[O-])Oc2ccc(c(C)c2)[N+](=O)[O-])ccc1[N+](=O)[O-]
InChI	InChI=1S/C21H18N3O10P/c1-13-10-16(4-7-19(13)22(25)26)32-35(31,33-17-5-8-20(23(27)28)14(2)11-17)34-18-6-9-21(24(29)30)15(3)12-18/h4-12H,1-3H3

InChI Key

SNIKDGGXGSYRMO-UHFFFAOYSA-N

Smiles

Cc1cc(OP(=O)(Oc2ccc(c(C)c2)[N+](=O)[O-])Oc2ccc(c(C)c2)[N+](=O)[O-])ccc1[N+](=O)[O-]

InChI

InChI=1S/C21H18N3O10P/c1-13-10-16(4-7-19(13)22(25)26)32-35(31,33-17-5-8-20(23(27)28)14(2)11-17)34-18-6-9-21(24(29)30)15(3)12-18/h4-12H,1-3H3

Property Name	Value
Molecular Formula	C21H18N3O10P1
Molecular Weight	503.07
AlogP	5.98
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	174.18
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C21H18N3O10P1

Molecular Weight

503.07

AlogP

5.98

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

174.18

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	68527-98-0
NORMAN SUSDAT
FDA SRS	EBP4X88WUL
PubChem	110475
ChemSpider	99165.0

Resources

Reference

CAS NUMBER

68527-98-0

NORMAN SUSDAT

FDA SRS

EBP4X88WUL

PubChem

110475

ChemSpider

99165.0

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-4-NITRO-, PHOSPHATE (3:1) (ESTER)

Structure

Physicochemical Descriptors

Cross References