EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B7U24WD8KJ
EPA CompTox	DTXSID70998809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B7U24WD8KJ

EPA CompTox

DTXSID70998809


InChI Key	FCAWDKNIWLFMLN-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(Cl)C(=C1)NC(=S)NCCCO
InChI	InChI=1/C10H12ClN3O3S/c11-8-3-2-7(14(16)17)6-9(8)13-10(18)12-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13,18)

InChI Key

FCAWDKNIWLFMLN-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(Cl)C(=C1)NC(=S)NCCCO

InChI

InChI=1/C10H12ClN3O3S/c11-8-3-2-7(14(16)17)6-9(8)13-10(18)12-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13,18)

Property Name	Value
Molecular Formula	C10H13ClN3O3S
Molecular Weight	289.03
AlogP	2.33
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	87.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H13ClN3O3S

Molecular Weight

289.03

AlogP

2.33

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

87.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	77594-94-6
NORMAN SUSDAT
FDA SRS	B7U24WD8KJ
PubChem	3018734

Resources

Reference

CAS NUMBER

77594-94-6

NORMAN SUSDAT

FDA SRS

B7U24WD8KJ

PubChem

3018734

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

1-(2-CHLORO-5-NITROPHENYL)-3-(3-HYDROXYPROPYL)THIOUREA

Structure

Physicochemical Descriptors

Cross References