4B0
Summary
| Name: | 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol |
| Formula: | C9 H7 Br4 N3 O |
| Formal charge: | 0 |
| Formula weight: | 492.787 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol |
| OpenEye OEToolkits | 1.7.0 | 3-(4,5,6,7-tetrabromobenzotriazol-1-yl)propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br |
| SMILES_CANONICAL | CACTVS | 3.370 | OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12 |
| SMILES | CACTVS | 3.370 | OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO |
| InChI | InChI | 1.03 | InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2 |
| InChIKey | InChI | 1.03 | VXLNELSTYPRMEW-UHFFFAOYSA-N |
