EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2M3NG13839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2M3NG13839


InChI Key	QHMGFQBUOCYLDT-RNFRBKRXSA-N
Smiles	C[C@@H]1C=C[C@@H](C)N1CC(=O)N=C(N)N
InChI	InChI=1S/C9H16N4O/c1-6-3-4-7(2)13(6)5-8(14)12-9(10)11/h3-4,6-7H,5H2,1-2H3,(H4,10,11,12,14)/t6-,7-/m1/s1

InChI Key

QHMGFQBUOCYLDT-RNFRBKRXSA-N

Smiles

C[C@@H]1C=C[C@@H](C)N1CC(=O)N=C(N)N

InChI

InChI=1S/C9H16N4O/c1-6-3-4-7(2)13(6)5-8(14)12-9(10)11/h3-4,6-7H,5H2,1-2H3,(H4,10,11,12,14)/t6-,7-/m1/s1

Property Name	Value
Molecular Formula	C9H16N4O1
Molecular Weight	196.13
AlogP	0.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	85.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H16N4O1

Molecular Weight

196.13

AlogP

0.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

85.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	66608-04-6
NORMAN SUSDAT
FDA SRS	2M3NG13839

Resources

Reference

CAS NUMBER

66608-04-6

NORMAN SUSDAT

FDA SRS

2M3NG13839

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

ROLGAMIDINE

Structure

Physicochemical Descriptors

Cross References