EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	HFRNBOQRHDDPJN-UHFFFAOYSA-N
Smiles	O=C(NC=1C=C(NCC(O)OCCCC)C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C
InChI	InChI=1/C21H25ClN6O8/c1-4-5-6-36-20(30)11-23-17-9-15(24-12(2)29)16(10-19(17)35-3)25-26-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h7-10,20,23,30H,4-6,11H2,1-3H3,(H,24,29)

InChI Key

HFRNBOQRHDDPJN-UHFFFAOYSA-N

Smiles

O=C(NC=1C=C(NCC(O)OCCCC)C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1/C21H25ClN6O8/c1-4-5-6-36-20(30)11-23-17-9-15(24-12(2)29)16(10-19(17)35-3)25-26-21-14(22)7-13(27(31)32)8-18(21)28(33)34/h7-10,20,23,30H,4-6,11H2,1-3H3,(H,24,29)

Property Name	Value
Molecular Formula	C21H27ClN6O8
Molecular Weight	524.14
AlogP	5.74
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	194.31
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C21H27ClN6O8

Molecular Weight

524.14

AlogP

5.74

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

194.31

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85409-73-0
NORMAN SUSDAT
PubChem	3020700

Resources

Reference

CAS NUMBER

85409-73-0

NORMAN SUSDAT

PubChem

3020700

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

N-[5-[(2-BUTOXY-2-HYDROXYETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References