EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40945683

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40945683


InChI Key	CPELYVXNHLDWEC-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=2NC(CCC2C=C1C)C[NH2+]C(C)C.O=S(=O)([O-])C
InChI	InChI=1/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4)

InChI Key

CPELYVXNHLDWEC-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=2NC(CCC2C=C1C)C[NH2+]C(C)C.O=S(=O)([O-])C

InChI

InChI=1/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4)

Property Name	Value
Molecular Formula	C14H22N3O2
Molecular Weight	359.15
AlogP	2.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	121.57
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H22N3O2

Molecular Weight

359.15

AlogP

2.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

121.57

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	22982-78-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

22982-78-1

NORMAN SUSDAT

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

(ISOPROPYL)[(1,2,3,4-TETRAHYDRO-6-METHYL-7-NITRO-2-QUINOLYL)METHYL]AMMONIUM METHANESULPHONATE

Structure

Physicochemical Descriptors

Cross References