EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G38P8Z64A7

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G38P8Z64A7


InChI Key	XFVSVNWYIWINEC-HNNXBMFYSA-N
Smiles	O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCNC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)

InChI Key

XFVSVNWYIWINEC-HNNXBMFYSA-N

Smiles

O=C(O)C(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCNC2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)

Property Name	Value
Molecular Formula	C18H22N6O10
Molecular Weight	478.11
AlogP	3.47
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	233.92
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C18H22N6O10

Molecular Weight

478.11

AlogP

3.47

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

233.92

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	1655-49-8
NORMAN SUSDAT
FDA SRS	G38P8Z64A7
PubChem	96818

Resources

Reference

CAS NUMBER

1655-49-8

NORMAN SUSDAT

FDA SRS

G38P8Z64A7

PubChem

96818

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

N2,N6-BIS(2,4-DINITROPHENYL)-L-LYSINE

Structure

Physicochemical Descriptors

Cross References